#EMC/FIELD/OPLS/2025
#
#  OPLS parameters using oplsaa.par, oplsaa.sb, and opls-aa.define
#  converted by emc_opls.pl, v2.0, December 19, 2024 by Pieter J. in 't Veld
#  created on Sat Dec 27 08:38:58 CET 2025
#

# Define section

ITEM	DEFINE

FFMODE		OPLS
FFTYPE		ATOMISTIC
FFAPPLY		ALL
FFINDEX		ELEMENTS
FFDEPTH		5
FFCHARGE	ALL
FFSTRICT	TRUE
VERSION		JAN 2007
CREATED		DECEMBER 2025
LENGTH		ANGSTROM
ENERGY		KCAL/MOL
DENSITY		G/CC
MIX		GEOMETRIC
RULE		ERROR
RULE_NARGS	7
NBONDED		3
ANGLE		ERROR
PAIR14		INCLUDE
TORSION		ERROR
SHAKE		NONE

ITEM	END	# DEFINE

# References section

ITEM	REFERENCES

# year	volume	page	journal

1954	??	??	Wiley (Hirschfelder)
1972	24	1013	Mol. Phys.
1988	63	547	Mol. Phys.
1984	106	6638	J. Am. Chem. Soc.
1991	113	8262	J. Am. Chem. Soc.
1996	118	11225	J. Am. Chem. Soc.
1999	121	4827	J. Am. Chem. Soc.
1983	79	926	J. Chem. Phys.
1990	11	958	J. Comput. Chem.
1997	18	1955	J. Comput. Chem.
1986	90	1276	J. Phys. Chem.
1986	90	2174	J. Phys. Chem.
1986	90	6379	J. Phys. Chem.
1990	94	1683	J. Phys. Chem.
1991	95	3315	J. Phys. Chem.
2001	105	4118	J. Phys. Chem. A
1998	102	8049	J. Phys. Chem. B
2004	18	16264	J. Phys. Chem. B
1998	424	145	Theochem.
2007	806	23	J. Mol. Struct. THEOCHEM
2006	2	1499	J. Chem. Theory Comput.
2009	5	1038	J. Chem. Theory Comput.

ITEM	END	# REFERENCES

# Mass section

ITEM	MASS

# type	mass	element	ncons	charge	index	comment

ac+3	227.027	Ac	0	3	697	Actinide 3+ ion
am+3	243.061	Am	0	3	699	Americium 3+ ion
ar	39.948	Ar	0	0	103	Argon
ba+2	137.327	Ba	0	2	1114	Barium 2+ ion
br-	79.904	Br	0	-1	1102	Bromide 1- anion
br1	79.904	Br	1	0	722	Bromide in alkanes (UA)
c2	12.011	C	2	0	1157	Middle carbon in allenes
c2c1	12.011	C	2	0	928	SP carbon in alkyne (RC#CH C2 R-with 1 H)
c2c2	12.011	C	2	0	927	SP carbon in alkyne (RC#CH C2 R-with 2 or 3 H)
c2ca	12.011	C	2	0	929	SP carbon in alkyne (RC#CH C2 R-with no H or R=phenyl)
c2ct	12.011	C	2	0	925	Terminal SP carbon in acetylene
c2n	12.011	C	2	0	754	SP carbon in cyano group
c2na	12.011	C	2	0	261	SP carbon in benzonitrile
c3+	12.011	C	3	0	700	SP2 carbon (C+ in t-butyl+)
c31=	12.011	C	3	0	1154	SP2 carbon in allene (outer C)
c3=	12.011	C	3	0	141	SP2 carbon in alkene
c3a	12.011	C	3	0	145	Aromatic carbon
c3a+	12.011	C	3	0	302	C: guanidinium C+
c3a5	12.011	C	3	0	500	Aromatic carbon (CG in tryptophan 5-ring)
c3a51	12.011	C	3	0	508	Aromatic carbon in 5-ring (histidine CG in HID, CD2 in HIE)
c3a52	12.011	C	3	0	507	Aromatic carbon in 5-ring (histidine CD2 in HID, CG in HIE)
c3a53	12.011	C	3	0	506	Aromatic carbon between 2 N in 5-ring (histidine CE1)
c3a54	12.011	C	3	0	510	Aromatic carbon in 5-ring (histidine CG, CD2 in HIP)
c3a55	12.011	C	3	0	550	Aromatic carbon next to 2 N in 5-ring (pyrazole C3)
c3a5a	12.011	C	3	0	353	Aromatic carbon between 2 N in 5-ring (adenine C8)
c3a5f	12.011	C	3	0	567	Aromatic carbon (furan)
c3a5m	12.011	C	3	0	627	Aromatic carbon between 2 N in 5-ring (purine C8)
c3a5n	12.011	C	3	0	544	Aromatic carbon in 5-ring with 1 N (pyrrole C3)
c3a5o	12.011	C	3	0	568	Aromatic carbon in 5-ring with 1 O (furan C3)
c3a5s	12.011	C	3	0	2013	Aromatic carbon (3-phenylthiophene)
c3a6	12.011	C	3	0	501	CD in tryptophan shared 5- and 6-ring
c3a6a	12.011	C	3	0	347	Aromatic carbon between 2 N in 6-ring (adenine C2)
c3a6n	12.011	C	3	0	531	Aromatic carbon between 2 N in 6-ring
c3aa	12.011	C	3	0	349	Adenine C4 (bridge C between 2 N in 5- and 6-ring)
c3ab	12.011	C	3	0	519	Bridging aromatic carbon in biphenyl
c3ai	12.011	C	3	0	2686	Aromatic carbon (1-phenylbenzimidazole shared 5- and 6-ring)
c3am	12.011	C	3	0	231	C=O in amides
c3ao	12.011	C	3	0	323	SP2 carbon C=O in 6-ring (uracil C5)
c3ao1	12.011	C	3	0	2906	SP2 carbon C=O in 6-ring (3-phenyl-4-pyridone)
c3ap	12.011	C	3	0	312	Aromatic carbon (diaminepyridine)
c3as	12.011	C	3	0	145	Aromatic carbon in sulfates
c3aso	12.011	C	3	0	145	Aromatic ortho carbon in sulfates
c3at	12.011	C	3	0	502	CE C in TRP (aromatic carbon in 5- and 6-ring next to N)
c3d	12.011	C	3	0	150	Diene =CH-CH=
c3im	12.011	C	3	0	231	C=O in imides
c3o	12.011	C	3	0	231	C=O in ketones
c3o4	12.011	C	3	0	685	C=O in beta-lactam
c3oa	12.011	C	3	0	231	C=O in deprotonated acids
c3oe	12.011	C	3	0	231	C=O in esters
c3oh	12.011	C	3	0	231	C=O in protonated acids
c3ou	12.011	C	3	0	231	C=O in urea
c3u	12.011	C	3	0	2532	SP2 carbon in uracil
c4	12.011	C	4	0	135	SP3 carbon
c44	12.011	C	4	0	3354	SP3 carbon in 4-ring (2-phenylazetidine)
c441	12.011	C	4	0	687	SP3 carbon in 4-ring (penicillin CH(N))
c4ac	12.011	C	4	0	421	SP3 carbon in acetonitrile ion (C1 in CH2CN-)
c4ai	12.011	C	4	0	415	SP3 carbon in thiolate and alkoxide anions
c4an	12.011	C	4	0	755	C of methyl group in acetonitrile
c4br	12.011	C	4	0	135	SP3 carbon in bromo-alkanes
c4cl	12.011	C	4	0	135	SP3 carbon in chloro-alkanes
c4f	12.011	C	4	0	161	SP3 carbon in R-CF3
c4f4	12.011	C	4	0	964	SP3 carbon in CF4
c4h3	12.011	C	4	0	396	SP3 carbon C in methyl group
c4i	12.011	C	4	0	135	SP3 carbon in iodo-alkanes
c4n	12.011	C	4	0	135	SP3 carbon in amines
c4nn	12.011	C	4	0	135	SP3 carbon in nitriles
c4ns	12.011	C	4	0	135	SP3 carbon in sulfonamides
c4o	12.011	C	4	0	135	SP3 carbon in benzyl alcohols
c4o2	12.011	C	3	0	189	C(H2O2): acetal OCH2O (SP3 carbon connected to 2 O and 1 H)
c4oe	12.011	C	4	0	135	SP3 carbon in ethers and esters
c4p	12.011	C	4	0	135	SP3 carbon in phosphates
c4pm	12.011	C	4	0	135	SP3 carbon in phosphates
c4s	12.011	C	4	0	135	SP3 carbon in sulfides
c4sa	12.011	C	4	0	135	SP3 carbon in sulfonamides
c4t	12.011	C	3	0	331	SP3 carbon in thymine C-C5
ca+2	40.078	Ca	0	0	1112	Calcium 2+ ion
cl-	35.4527	Cl	0	-1	1101	Chlorine 1- anion
cl1	35.4527	Cl	1	0	151	Cl in alkyl chlorides
cs+	132.905	Cs	0	1	1110	Cesium 1+ ion
eu+3	151.964	Eu	0	3	705	Europium 3+ ion
f-	18.998	F	0	-1	1100	Fluor 1- anion
f1	18.998	F	1	0	164	Fluor in trifluoroethanol
f1a	18.998	F	1	0	719	Fluor in fluorobenzene
f1ao	18.998	F	1	0	986	Fluor in trifluoroanisole
f1c	18.998	F	1	0	965	Fluor in perfluoroalkanes
f1p	18.998	F	1	0	786	Fluor in hexafluorophosphate (PF6-)
gd+3	157.25	Gd	0	3	706	Gadolinium 3+ ion
h1	1.0079	H	1	0	140	Hydrogen in alkanes
h1=	1.0079	H	1	0	144	Hydrogen in alkenes
h1a	1.0079	H	1	0	146	Aromatic hydrogen (benzene H - 12 site)
h1a1	1.0079	H	1	0	316	Aromatic hydrogen (diaminepyridine)
h1a2	1.0079	H	1	0	345	Aromatic hydrogen (cytosine H-C6)
h1a3	1.0079	H	1	0	355	Aromatic hydrogen (adenine H-C2 nucleoside)
h1a4	1.0079	H	1	0	329	Aromatic hydrogen (uracil H-C5)
h1cl	1.0079	H	1	0	140	Hydrogen in halocarbons
h1cn	1.0079	H	1	0	759	Hydrogen on SP3 carbon next to cyanocarbon in nitriles
h1co	1.0079	H	1	0	279	Hydrogen in aldehyde and formamide
h1co2	1.0079	H	1	0	255	Hydrogen in formimide
h1cp	1.0079	H	1	0	759	Hydrogen on SP3 methyl carbon in phosphonates
h1cs	1.0079	H	1	0	759	Hydrogen on SP3 methyl carbon in sulfonamides
h1n	1.0079	H	1	0	240	Hydrogen on nitrogen in primary amide
h1n1	1.0079	H	1	0	2967	4-phenyl-1,2,3-triazole
h1n2	1.0079	H	1	0	428	Hydrogen on N in CH3NH-
h1n3	1.0079	H	1	0	289	Hydrogen in guanidinium
h1n4	1.0079	H	1	0	289	Hydrogen in ammonium derivatives
h1o	1.0079	H	1	0	155	Hydrogen in mono alcohols
h1oh	1.0079	H	1	0	140	Hydrogen on SP3 carbon with alcohol OH
h1r	1.0079	H	1	0	255	Hydrogen in RMIM+
h1s	1.0079	H	1	0	204	Hydrogen in thiols
h1si	1.0079	H	1	0	1064	Hydrogen on Si in silane
h1w	1.0079	H	1	0	98	Hydrogen in water
he	4.0026	He	0	0	101	Helium
i-	126.904	I	0	-1	1103	Iodine 1- anion
i1	126.904	I	1	0	732	Iodine in iodobenzene
k+	39.098	K	0	1	1108	Potassium 1+ ion
kr	83.8	Kr	0	0	104	Krypton
la+3	138.905	La	0	3	703	Lanthanum 3+ ion
li+	6.941	Li	0	1	1106	Lithium 1+ ion
lp	1	Lp	1	0	99	Lone pair
mg+2	24.305	Mg	0	2	1111	Magnesium 2+ ion
n1	14.0067	N	1	0	262	Nitrogen in benzonitrile
n1-	14.0067	N	1	0	424	Nitrogen in acetonitrile (CH3CN-)
n2a5	14.0067	N	2	0	352	Nitrogen in 5-ring (adenine N7)
n2a6	14.0067	N	2	0	311	Nitrogen in 6-ring (diaminopyridine N1)
n2c	14.0067	N	2	0	427	Nitrogen in deprotonated amine (methylamine)
n3	14.0067	N	3	0	900	Nitrogen in tertiary amines
n3+	14.0067	N	3	0	787	Nitrogen in nitrate
n34	14.0067	N	3	0	686	Nitrogen in beta-lactam
n3a	14.0067	N	3	0	319	Nitrogen in aromatic ring
n3a5h	14.0067	N	3	0	936	Protonated nitrogen in 5-ring (adenine N9)
n3ah	14.0067	N	3	0	2910	Nitrogen in pyridone
n3ah1	14.0067	N	3	0	319	Protonated nitrogen in 6-ring (uracil N1)
n3am0	14.0067	N	3	0	237	Nitrogen in tertiary amides
n3am1	14.0067	N	3	0	237	Nitrogen in secondary amides
n3am2	14.0067	N	3	0	237	Nitrogen in primary amides
n3c3	14.0067	N	3	0	1037	Nitrogen in tertiary amide
n3ch	14.0067	N	3	0	300	Nitrogen in methylguanidinium
n3ch2	14.0067	N	3	0	300	Nitrogen in guanidinium
n3h	14.0067	N	3	0	900	Nitrogen in secondary amines
n3h2	14.0067	N	3	0	900	Nitrogen in primary amines
n3im1	14.0067	N	3	0	237	Nitrogen in secondary imides
n3o2	14.0067	N	3	0	760	Nitrogen in nitro R-NO2
n3sa0	14.0067	N	3	0	237	Nitrogen in tertiary sulfonamides
n3sa1	14.0067	N	3	0	237	Nitrogen in secondary sulfonamides
n3sa2	14.0067	N	3	0	237	Nitrogen in primary sulfonamides
n3ur2	14.0067	N	3	0	237	Nitrogen in primary amides
n3y	14.0067	N	3	0	749	Nitrogen in arginine next to amine group
n4	14.0067	N	3	0	286	Nitrogen in ammonium ion with no protons
n4h	14.0067	N	3	0	286	Nitrogen in ammonium ion with one proton
n4h2	14.0067	N	3	0	286	Nitrogen in ammonium ion with two protons
n4h3	14.0067	N	3	0	286	Nitrogen in ammonium ion with three protons
n4h4	14.0067	N	3	0	286	Nitrogen in ammonium ion with four protons
na+	22.99	Na	0	1	1107	Sodium 1+ ion
nd+3	144.242	Nd	0	3	704	Neodymium 3+ ion
ne	20.18	Ne	0	0	102	Neon
o1=	15.9994	O	1	0	236	Oxygen in amides and ketones
o1a	15.9994	O	1	0	272	Oxygen in deprotonated acids
o1h-	15.9994	O	1	0	434	Oxygen in hydroxide (OH-, d(O-H) = 0.953 A)
o1n	15.9994	O	1	0	788	Oxygen in nitrate ion (NO3-)
o1n1	15.9994	O	1	0	761	Oxygen in nitro R-NO2
o1p	15.9994	O	1	0	441	Oxygen in phosphate (O= in Me2PO4-)
o1p=	15.9994	O	1	0	441	Oxygen in phosphate (O= in Me2PO4-)
o1s	15.9994	O	1	0	497	Oxygen in sulfoxide
o1s=	15.9994	O	1	0	475	Oxygen in sulfonamide
o2	15.9994	O	2	0	177	Oxygen in ethers
o2e	15.9994	O	2	0	177	Oxygen in ethers
o2h	15.9994	O	2	0	154	Oxygen in alcohols
o2ha	15.9994	O	2	0	268	Oxygen in protonated acids
o2hh	15.9994	O	2	0	162	Oxygen in diols and phenols
o2hi	15.9994	O	1	0	420	Oxygen in alkoxide (CH3O-)
o2ht	15.9994	O	2	0	162	Oxygen in diols and phenols
o2p	15.9994	O	1	0	395	Oxygen in phosphate (O- in Me2PO4-)
o2s	15.9994	O	1	0	395	Oxygen in esters
o2u	15.9994	O	2	0	437	Oxygen in uranium oxide (UO2+, d(U-O) = 1.80 A)
o2w	15.9994	O	2	0	133	Oxygen in SPC/E water
o2w3	15.9994	O	2	0	111	Oxygen in TIP3P water
o2w3f	15.9994	O	2	0	116	Oxygen in TIP3F water (flexible model)
o2w4	15.9994	O	2	0	113	Oxygen in TIP4P water
o2w4f	15.9994	O	2	0	795	Oxygen in TIP4F water (flexible model)
o2w5	15.9994	O	2	0	97	Oxygen in TIP5P water
p4	30.974	P	4	0	393	Phosphorus in phosphates
p4+	30.974	P	4	0	781	Phosphorus in phosphonium R4P+
p41	30.974	P	4	0	393	Phosphorus in methylphosphate anion
p42	30.974	P	4	0	393	Phosphorus in dimethylphosphate anion
p43	30.974	P	4	0	393	Phosphorus in dimethyl methylphosphonate
rb+	85.468	Rb	0	1	1109	Rubidium 1+ ion
s2	32.066	S	2	0	202	Sulfur in organic sulfides
s2-	32.066	S	2	0	417	Sulfur in CH3S-
s2h	32.066	S	2	0	200	Sulfur in thiols
s2h2	32.066	S	2	0	201	Sulfur in hydrogen sulfide
s3	32.066	S	3	0	495	Sulfur in alkyl aryl sulfoxide
s4	32.066	S	4	0	474	Sulfur in sulfone
s4am	32.066	S	4	0	474	Sulfur in sulfonamide
s4c	32.066	S	4	0	474	Sulfur in sulfonate anion
si4	28.085	Si	4	0	1060	Silicon in tetraalkylsilane R4Si
sr+2	87.62	Sr	0	2	1113	Strontium 2+ ion
th+4	232.038	Th	0	4	698	Thorium 4+ ion
u2	238.029	U	2	0	436	Uranium in UO2+
xe	131.29	Xe	0	0	105	Xenon
yb+3	173.04	Yb	0	3	707	Ytterbium 3+ ion
zn4	65.39	Zn	4	0	1005	Zinc in metalloproteins (JACS 1991, 113, 8262)

ITEM	END	# MASS

# Equivalence section

ITEM	EQUIVALENCE

# type	pair	incr	bond	angle	torsion	improper

ac+3	ac+3	ac+3	ac+3	ac+3	ac+3	ac+3
am+3	am+3	am+3	am+3	am+3	am+3	am+3
ar	ar	ar	ar	ar	ar	ar
ba+2	ba+2	ba+2	ba+2	ba+2	ba+2	ba+2
br-	br-	br-	br-	br-	br-	br-
br1	br1	br1	br1	br1	br1	br1
c2	c2	c2	c2	c2	c2	c2
c2c1	c2c1	c2c1	c2n	c2n	c2n	c2n
c2c2	c2c2	c2c2	c2n	c2n	c2n	c2n
c2ca	c2ca	c2ca	c2n	c2n	c2n	c2n
c2ct	c2ct	c2ct	c2n	c2n	c2n	c2n
c2n	c2n	c2n	c2n	c2n	c2n	c2n
c2na	c2na	c2na	c2n	c2n	c2n	c2n
c3+	c3+	c3+	c3+	c3+	c3+	c3+
c31=	c31=	c31=	c3=	c3=	c3=	c3=
c3=	c3=	c3=	c3=	c3=	c3=	c3=
c3a	c3a	c3a	c3a	c3a	c3a	c3a
c3a+	c3a+	c3a+	c3a	c3a	c3a	c3a
c3a5	c3a5	c3a5	c3a5	c3a5	c3a5	c3a5
c3a51	c3a51	c3a51	c3a51	c3a51	c3a51	c3a51
c3a52	c3a52	c3a52	c3a52	c3a52	c3a52	c3a52
c3a53	c3a53	c3a53	c3a53	c3a53	c3a53	c3a53
c3a54	c3a54	c3a54	c3a54	c3a54	c3a54	c3a54
c3a55	c3a55	c3a55	c3a55	c3a55	c3a55	c3a55
c3a5a	c3a5a	c3a5a	c3a5a	c3a5a	c3a5a	c3a5a
c3a5f	c3a5f	c3a5f	c3a51	c3a51	c3a51	c3a51
c3a5m	c3a5m	c3a5m	c3a5a	c3a5a	c3a5a	c3a5a
c3a5n	c3a5n	c3a5n	c3a5n	c3a5n	c3a5n	c3a5n
c3a5o	c3a5o	c3a5o	c3a5n	c3a5n	c3a5n	c3a5n
c3a5s	c3a5s	c3a5s	c3a51	c3a51	c3a51	c3a51
c3a6	c3a6	c3a6	c3aa	c3aa	c3aa	c3aa
c3a6a	c3a6a	c3a6a	c3a6n	c3a6n	c3a6n	c3a6n
c3a6n	c3a6n	c3a6n	c3a6n	c3a6n	c3a6n	c3a6n
c3aa	c3aa	c3aa	c3aa	c3aa	c3aa	c3aa
c3ab	c3ab	c3ab	c3ab	c3ab	c3ab	c3ab
c3ai	c3ai	c3ai	c3a	c3a	c3a	c3a
c3am	c3am	c3am	c3o	c3o	c3o	c3o
c3ao	c3ao	c3ao	c3=	c3=	c3=	c3=
c3ao1	c3ao1	c3ao1	c3=	c3=	c3=	c3=
c3ap	c3ap	c3ap	c3a	c3a	c3a	c3a
c3as	c3as	c3as	c3a	c3a	c3a	c3a
c3aso	c3aso	c3aso	c3a	c3a	c3a	c3a
c3at	c3at	c3at	c3at	c3at	c3at	c3at
c3d	c3d	c3d	c3u	c3u	c3u	c3u
c3im	c3im	c3im	c3o	c3o	c3o	c3o
c3o	c3o	c3o	c3o	c3o	c3o	c3o
c3o4	c3o4	c3o4	c3o4	c3o4	c3o4	c3o4
c3oa	c3oa	c3oa	c3o	c3o	c3o	c3o
c3oe	c3oe	c3oe	c3o	c3o	c3o	c3o
c3oh	c3oh	c3oh	c3o	c3o	c3o	c3o
c3ou	c3ou	c3ou	c3o	c3o	c3o	c3o
c3u	c3u	c3u	c3u	c3u	c3u	c3u
c4	c4	c4	c4	c4	c4	c4
c44	c44	c44	c44	c44	c44	c44
c441	c441	c441	c44	c44	c44	c44
c4ac	c4ac	c4ac	c4	c4	c4	c4
c4ai	c4ai	c4ai	c4ai	c4ai	c4ai	c4ai
c4an	c4an	c4an	c4	c4	c4	c4
c4br	c4br	c4br	c4	c4	c4	c4
c4cl	c4cl	c4cl	c4	c4	c4	c4
c4f	c4f	c4f	c4	c4	c4	c4
c4f4	c4f4	c4f4	c4	c4	c4	c4
c4h3	c4h3	c4h3	c4	c4	c4	c4
c4i	c4i	c4i	c4	c4	c4	c4
c4n	c4n	c4n	c4	c4	c4	c4
c4nn	c4nn	c4nn	c4	c4	c4	c4
c4ns	c4ns	c4ns	c4	c4	c4	c4
c4o	c4o	c4o	c4	c4	c4	c4
c4o2	c4o2	c4o2	c4o2	c4o2	c4o2	c4o2
c4oe	c4oe	c4oe	c4	c4	c4	c4
c4p	c4p	c4p	c4	c4	c4	c4
c4pm	c4pm	c4pm	c4	c4	c4	c4
c4s	c4s	c4s	c4	c4	c4	c4
c4sa	c4sa	c4sa	c4	c4	c4	c4
c4t	c4t	c4t	c4	c4	c4	c4
ca+2	ca+2	ca+2	ca+2	ca+2	ca+2	ca+2
cl-	cl-	cl-	cl-	cl-	cl-	cl-
cl1	cl1	cl1	cl1	cl1	cl1	cl1
cs+	cs+	cs+	cs+	cs+	cs+	cs+
eu+3	eu+3	eu+3	eu+3	eu+3	eu+3	eu+3
f-	f-	f-	f-	f-	f-	f-
f1	f1	f1	f1	f1	f1	f1
f1a	f1a	f1a	f1	f1	f1	f1
f1ao	f1ao	f1ao	f1	f1	f1	f1
f1c	f1c	f1c	f1	f1	f1	f1
f1p	f1p	f1p	f1	f1	f1	f1
gd+3	gd+3	gd+3	gd+3	gd+3	gd+3	gd+3
h1	h1	h1	h1	h1	h1	h1
h1=	h1=	h1=	h1	h1	h1	h1
h1a	h1a	h1a	h1a	h1a	h1a	h1a
h1a1	h1a1	h1a1	h1a	h1a	h1a	h1a
h1a2	h1a2	h1a2	h1a2	h1a2	h1a2	h1a2
h1a3	h1a3	h1a3	h1a3	h1a3	h1a3	h1a3
h1a4	h1a4	h1a4	h1	h1	h1	h1
h1cl	h1cl	h1cl	h1	h1	h1	h1
h1cn	h1cn	h1cn	h1	h1	h1	h1
h1co	h1co	h1co	h1	h1	h1	h1
h1co2	h1co2	h1co2	h1	h1	h1	h1
h1cp	h1cp	h1cp	h1	h1	h1	h1
h1cs	h1cs	h1cs	h1	h1	h1	h1
h1n	h1n	h1n	h1n	h1n	h1n	h1n
h1n1	h1n1	h1n1	h1n	h1n	h1n	h1n
h1n2	h1n2	h1n2	h1n	h1n	h1n	h1n
h1n3	h1n3	h1n3	h1n3	h1n3	h1n3	h1n3
h1n4	h1n4	h1n4	h1n3	h1n3	h1n3	h1n3
h1o	h1o	h1o	h1o	h1o	h1o	h1o
h1oh	h1oh	h1oh	h1	h1	h1	h1
h1r	h1r	h1r	h1	h1	h1	h1
h1s	h1s	h1s	h1s	h1s	h1s	h1s
h1si	h1si	h1si	h1n	h1n	h1n	h1n
h1w	h1w	h1w	h1w	h1w	h1w	h1w
he	he	he	he	he	he	he
i-	i-	i-	i-	i-	i-	i-
i1	i1	i1	i1	i1	i1	i1
k+	k+	k+	k+	k+	k+	k+
kr	kr	kr	kr	kr	kr	kr
la+3	la+3	la+3	la+3	la+3	la+3	la+3
li+	li+	li+	li+	li+	li+	li+
lp	lp	lp	lp	lp	lp	lp
mg+2	mg+2	mg+2	mg+2	mg+2	mg+2	mg+2
n1	n1	n1	n1	n1	n1	n1
n1-	n1-	n1-	n1	n1	n1	n1
n2a5	n2a5	n2a5	n2a5	n2a5	n2a5	n2a5
n2a6	n2a6	n2a6	n2a6	n2a6	n2a6	n2a6
n2c	n2c	n2c	n4	n4	n4	n4
n3	n3	n3	n3	n3	n3	n3
n3+	n3+	n3+	n3am0	n3am0	n3am0	n3am0
n34	n34	n34	n34	n34	n34	n34
n3a	n3a	n3a	n3a	n3a	n3a	n3a
n3a5h	n3a5h	n3a5h	n3a5h	n3a5h	n3a5h	n3a5h
n3ah	n3ah	n3ah	n3am0	n3am0	n3am0	n3am0
n3ah1	n3ah1	n3ah1	n3a	n3a	n3a	n3a
n3am0	n3am0	n3am0	n3am0	n3am0	n3am0	n3am0
n3am1	n3am1	n3am1	n3am0	n3am0	n3am0	n3am0
n3am2	n3am2	n3am2	n3am0	n3am0	n3am0	n3am0
n3c3	n3c3	n3c3	n3c3	n3c3	n3c3	n3c3
n3ch	n3ch	n3ch	n3ch	n3ch	n3ch	n3ch
n3ch2	n3ch2	n3ch2	n3ch	n3ch	n3ch	n3ch
n3h	n3h	n3h	n3	n3	n3	n3
n3h2	n3h2	n3h2	n3	n3	n3	n3
n3im1	n3im1	n3im1	n3am0	n3am0	n3am0	n3am0
n3o2	n3o2	n3o2	n3o2	n3o2	n3o2	n3o2
n3sa0	n3sa0	n3sa0	n3am0	n3am0	n3am0	n3am0
n3sa1	n3sa1	n3sa1	n3am0	n3am0	n3am0	n3am0
n3sa2	n3sa2	n3sa2	n3am0	n3am0	n3am0	n3am0
n3ur2	n3ur2	n3ur2	n3am0	n3am0	n3am0	n3am0
n3y	n3y	n3y	n3y	n3y	n3y	n3y
n4	n4	n4	n4	n4	n4	n4
n4h	n4h	n4h	n4	n4	n4	n4
n4h2	n4h2	n4h2	n4	n4	n4	n4
n4h3	n4h3	n4h3	n4	n4	n4	n4
n4h4	n4h4	n4h4	n4	n4	n4	n4
na+	na+	na+	na+	na+	na+	na+
nd+3	nd+3	nd+3	nd+3	nd+3	nd+3	nd+3
ne	ne	ne	ne	ne	ne	ne
o1=	o1=	o1=	o1=	o1=	o1=	o1=
o1a	o1a	o1a	o1a	o1a	o1a	o1a
o1h-	o1h-	o1h-	o2h	o2h	o2h	o2h
o1n	o1n	o1n	o1=	o1=	o1=	o1=
o1n1	o1n1	o1n1	o1n1	o1n1	o1n1	o1n1
o1p	o1p	o1p	o1a	o1a	o1a	o1a
o1p=	o1p=	o1p=	o1a	o1a	o1a	o1a
o1s	o1s	o1s	o1s	o1s	o1s	o1s
o1s=	o1s=	o1s=	o1s	o1s	o1s	o1s
o2	o2	o2	o2	o2	o2	o2
o2e	o2e	o2e	o2	o2	o2	o2
o2h	o2h	o2h	o2h	o2h	o2h	o2h
o2ha	o2ha	o2ha	o2h	o2h	o2h	o2h
o2hh	o2hh	o2hh	o2h	o2h	o2h	o2h
o2hi	o2hi	o2hi	o2h	o2h	o2h	o2h
o2ht	o2ht	o2ht	o2h	o2h	o2h	o2h
o2p	o2p	o2p	o2	o2	o2	o2
o2s	o2s	o2s	o2	o2	o2	o2
o2u	o2u	o2u	o2u	o2u	o2u	o2u
o2w	o2w	o2w	o2w	o2w	o2w	o2w
o2w3	o2w3	o2w3	o2w	o2w	o2w	o2w
o2w3f	o2w3f	o2w3f	o2w	o2w	o2w	o2w
o2w4	o2w4	o2w4	o2w	o2w	o2w	o2w
o2w4f	o2w4f	o2w4f	o2w	o2w	o2w	o2w
o2w5	o2w5	o2w5	o2w	o2w	o2w	o2w
p4	p4	p4	p4	p4	p4	p4
p4+	p4+	p4+	p4+	p4+	p4+	p4+
p41	p41	p41	p4	p4	p4	p4
p42	p42	p42	p4	p4	p4	p4
p43	p43	p43	p4	p4	p4	p4
rb+	rb+	rb+	rb+	rb+	rb+	rb+
s2	s2	s2	s2	s2	s2	s2
s2-	s2-	s2-	s2h	s2h	s2h	s2h
s2h	s2h	s2h	s2h	s2h	s2h	s2h
s2h2	s2h2	s2h2	s2h	s2h	s2h	s2h
s3	s3	s3	s3	s3	s3	s3
s4	s4	s4	s4	s4	s4	s4
s4am	s4am	s4am	s4	s4	s4	s4
s4c	s4c	s4c	s4	s4	s4	s4
si4	si4	si4	si4	si4	si4	si4
sr+2	sr+2	sr+2	sr+2	sr+2	sr+2	sr+2
th+4	th+4	th+4	th+4	th+4	th+4	th+4
u2	u2	u2	u2	u2	u2	u2
xe	xe	xe	xe	xe	xe	xe
yb+3	yb+3	yb+3	yb+3	yb+3	yb+3	yb+3
zn4	zn4	zn4	zn4	zn4	zn4	zn4

ITEM	END	# EQUIVALENCE

# Increment section

ITEM	INCREMENT

# type1	type2	delta12	delta21

br1	c4br	-0.2	0.2
c2n	c4nn	0	0
c2n	n1	0.46	-0.56
c2na	c3a	-0.035	0.035
c2na	n1	0.43	-0.43
c3*	c4*	0	0
c3=	c3=	0	0
c3=	c4	0	0
c3=	cl1	0.12	-0.12
c3=	h1=	-0.115	0.115
c3a	c3a	0	0
c3a	c3ab	0	0
c3a	c3am	-0.115	0.115
c3a	c3as	0	0
c3a	c3aso	0	0
c3a	c3o	-0.115	0.115
c3a	c3oa	-0.115	0.115
c3a	c3oe	-0.115	0.115
c3a	c3oh	-0.115	0.115
c3a	c4	-0.115	0.115
c3a	c4f	0.15	-0.15
c3a	c4n	-0.055	0.055
c3a	c4o	-0.055	0.055
c3a	c4oe	-0.055	0.055
c3a	c4s	-0.055	0.055
c3a	cl1	0.18	-0.18
c3a	h1a	-0.115	0.115
c3a	n3	0.21	-0.21
c3a	n3am1	0.085	-0.085
c3a	n3h	0.2	-0.2
c3a	n3h2	0.18	-0.18
c3a	o2e	0.085	-0.085
c3a	o2hh	0.15	-0.15
c3a	o2p	0.14	-0.14
c3a	o2s	0.135	-0.135
c3a	s2	0.1025	-0.1025
c3a	s2h	0.065	-0.065
c3a	s3	0.0875	-0.0875
c3a	s4	0	0
c3a	s4am	0	0
c3a+	n3ch	0.213333	0.12
c3a+	n3ch2	0.213333	0.12
c3a51	c3a51	0	0
c3a51	h1a	-0.27	0.27
c3a51	n3a	0.03	-0.03
c3a53	h1a	-0.21	0.21
c3a53	n3a	0.06	-0.06
c3a5f	c3a5o	0.028	-0.028
c3a5f	c3o	-0.142	0.142
c3a5f	c4	-0.142	0.142
c3a5f	h1a	-0.142	0.142
c3a5f	o2e	0.095	-0.095
c3a5o	c3a5o	0	0
c3a5o	c3o	-0.126	0.126
c3a5o	c4	-0.126	0.126
c3a5o	h1a	-0.126	0.126
c3ab	c3ab	0	0
c3am	c4	0	0
c3am	h1co	0	0
c3am	n3am0	0	0
c3am	n3am1	0	0
c3am	n3am2	0	0
c3am	o1=	0.5	-0.5
c3as	c3aso	0	0
c3as	c4s	-0.115	0.115
c3as	o2s	-0.1	0.1
c3as	s4	-0.4	0.4
c3aso	h1a	-0.21	0.21
c3im	c4	-0.06	0.06
c3im	n3im1	0.06	-0.06
c3im	o1=	0.42	-0.42
c3o	c4	0	0
c3o	h1co	0	0
c3o	o1=	0.47	-0.47
c3oa	c4	0.1	-0.1
c3oa	h1	0.1	-0.1
c3oa	o1a	0.3	-0.8
c3oe	c4	0	0
c3oe	n3am1	0	0
c3oe	n3am2	0	0
c3oe	o1=	0.43	-0.43
c3oe	o2s	0.08	-0.08
c3oh	c4	0	0
c3oh	h1	0	0
c3oh	o1=	0.44	-0.44
c3oh	o2ha	0.08	-0.08
c3ou	n3ur2	-0.124	0.124
c3ou	o1=	0.39	-0.39
c4	c4	0	0
c4	c4br	0	0
c4	c4cl	0	0
c4	c4i	0	0
c4	c4n	0	0
c4	c4ns	0	0
c4	c4o	0	0
c4	c4o2	0	0
c4	c4oe	0	0
c4	c4p	0	0
c4	c4pm	0	0
c4	c4s	0	0
c4	c4sa	0	0
c4	f1	0.205	-0.205
c4	h1	-0.06	0.06
c4	h1cn	-0.06	0.06
c4	h1oh	-0.04	0.04
c4	n3am0	0.07	-0.07
c4	n3am1	0.2	-0.2
c4	n3h2	0.18	-0.18
c4	n4	0.25	0
c4	n4h	0.27	-0.03
c4	n4h2	0.29	-0.05
c4	n4h3	0.31	-0.03
c4	o2h	0.265	-0.265
c4	o2hh	0.265	-0.265
c4	o2ht	0.265	-0.265
c4	si4	-0.25	0.25
c4*	c4*	0	0
c4br	h1	-0.103	0.103
c4cl	cl1	0.2	-0.2
c4cl	h1	-0.103	0.103
c4f	f1	0.2	-0.2
c4i	h1	-0.1	0.1
c4i	i1	0.13	-0.13
c4n	h1	-0.06	0.06
c4n	h1cn	-0.06	0.06
c4n	h1r	-0.18	0.18
c4n	n3	0.21	-0.21
c4n	n3a	0.19	0.31
c4n	n3ch	0.38	-0.38
c4n	n3h	0.2	-0.2
c4n	n3h2	0.18	-0.18
c4nn	h1cn	-0.026667	0.06
c4ns	h1cs	-0.03	0.03
c4ns	n3sa1	0.27	-0.27
c4o	h1	-0.06	0.06
c4o	o2h	0.265	-0.265
c4o2	h1	-0.1	0.1
c4o2	o2e	0.2	-0.2
c4o2	o2hh	0.265	-0.265
c4oe	c4oe	0	0
c4oe	h1	-0.03	0.03
c4oe	h1co	-0.03	0.03
c4oe	o2e	0.2	-0.2
c4oe	o2s	0.25	-0.25
c4p	h1	0.03	-0.03
c4p	h1cp	0.1	-0.1
c4p	o2p	0.21	-0.21
c4p	p43	-0.81	0.81
c4pm	h1	0.1	-0.1
c4pm	o2p	0.14	-0.14
c4s	h1	-0.06	0.06
c4s	o2s	-0.1	0.1
c4s	s2	0.2175	-0.2175
c4s	s2h	0.18	-0.18
c4s	s3	0.145	-0.145
c4s	s4	0	0
c4s	s4c	-0.08	0.08
c4sa	h1	-0.18	0.18
c4sa	s4am	0	0
h1n	n3am1	0.3	-0.3
h1n	n3am2	0.38	-0.38
h1n	n3h	0.38	-0.38
h1n	n3h2	0.36	-0.36
h1n	n3im1	0.37	-0.37
h1n	n3sa1	0.41	-0.41
h1n	n3sa2	0.44	-0.44
h1n	n3ur2	0.333	-0.333
h1n3	n3ch	0.44	-0.44
h1n3	n3ch2	0.46	-0.46
h1n4	n4h	0.29	-0.01
h1n4	n4h2	0.31	-0.05
h1n4	n4h3	0.33	-0.09
h1n4	n4h4	0.35	-0.1
h1o	o1h-	0.3	-1.3
h1o	o2h	0.418	-0.418
h1o	o2ha	0.45	-0.45
h1o	o2hh	0.435	-0.435
h1o	o2ht	0.465	-0.465
h1s	s2h	0.155	-0.155
h1s	s2h2	0.235	-0.235
h1si	si4	-0.1	0.1
h1w	o2w	0.4238	-0.4238
n3sa1	s4am	-0.12	0.12
n3sa2	s4am	-0.12	0.12
o1p	p41	-1.12	0.453333
o1p	p42	-0.92	0.42
o1p=	p43	-0.97	-0.03
o1s	s3	-0.42	0.42
o1s	s4	-0.65	0.316667
o1s	s4c	-0.55	0.216667
o1s=	s4	-0.687	0.687
o1s=	s4am	-0.68	0.68
o2p	p41	-0.56	0.56
o2p	p42	-0.39	0.39
o2p	p43	-0.42	0.42
o2s	s4	-0.38	0.38
s2	s2	0	0

ITEM	END	# INCREMENT

# Nonbond section

ITEM	NONBOND

# type1	type2	sigma	epsilon

ac+3	ac+3	3.473	0.054
am+3	am+3	3.3	0.05
ar	ar	3.401	0.2339
ba+2	ba+2	4.18	0.047096
br-	br-	4.51	0.09
br1	br1	3.47	0.47
c2	c2	3.3	0.086
c2c1	c2c1	3.3	0.135
c2c2	c2c2	3.3	0.21
c2ca	c2ca	3.3	0.1
c2ct	c2ct	3.3	0.086
c2n	c2n	3.3	0.066
c2na	c2na	3.65	0.15
c3+	c3+	3.55	0.076
c31=	c31=	3.3	0.086
c3=	c3=	3.55	0.076
c3a	c3a	3.55	0.07
c3a+	c3a+	3.55	0.05
c3a5	c3a5	3.55	0.07
c3a51	c3a51	3.55	0.07
c3a52	c3a52	3.55	0.07
c3a53	c3a53	3.55	0.07
c3a54	c3a54	3.55	0.07
c3a55	c3a55	3.55	0.07
c3a5a	c3a5a	3.5	0.08
c3a5f	c3a5f	3.55	0.076
c3a5m	c3a5m	3.55	0.07
c3a5n	c3a5n	3.55	0.07
c3a5o	c3a5o	3.55	0.076
c3a5s	c3a5s	3.55	0.076
c3a6	c3a6	3.55	0.07
c3a6a	c3a6a	3.5	0.08
c3a6n	c3a6n	3.55	0.07
c3aa	c3aa	3.5	0.08
c3ab	c3ab	3.55	0.07
c3ai	c3ai	3.55	0.076
c3am	c3am	3.75	0.105
c3ao	c3ao	3.5	0.08
c3ao1	c3ao1	3.55	0.07
c3ap	c3ap	3.5	0.08
c3as	c3as	3.55	0.07
c3aso	c3aso	3.55	0.07
c3at	c3at	3.55	0.07
c3d	c3d	3.55	0.076
c3im	c3im	3.75	0.105
c3o	c3o	3.75	0.105
c3o4	c3o4	3.75	0.105
c3oa	c3oa	3.75	0.105
c3oe	c3oe	3.75	0.105
c3oh	c3oh	3.75	0.105
c3ou	c3ou	3.75	0.105
c3u	c3u	3.55	0.07
c4	c4	3.5	0.066
c44	c44	3.55	0.07
c441	c441	3.5	0.066
c4ac	c4ac	4.2	0.3
c4ai	c4ai	4.2	0.3
c4an	c4an	3.3	0.066
c4br	c4br	3.5	0.066
c4cl	c4cl	3.5	0.066
c4f	c4f	3.25	0.062
c4f4	c4f4	3.5	0.097
c4h3	c4h3	3.55	0.066
c4i	c4i	3.5	0.066
c4n	c4n	3.5	0.066
c4nn	c4nn	3.5	0.066
c4ns	c4ns	3.5	0.066
c4o	c4o	3.5	0.066
c4o2	c4o2	3.5	0.066
c4oe	c4oe	3.5	0.066
c4p	c4p	3.5	0.066
c4pm	c4pm	3.5	0.066
c4s	c4s	3.5	0.066
c4sa	c4sa	3.5	0.066
c4t	c4t	3.5	0.08
ca+2	ca+2	3.47	0.449657
cl-	cl-	4.18	0.11779
cl1	cl1	3.4	0.3
cs+	cs+	4.82	8.1e-05
eu+3	eu+3	3.3	0.05
f-	f-	3.08	0.72
f1	f1	2.94	0.061
f1a	f1a	2.85	0.061
f1ao	f1ao	2.9	0.06
f1c	f1c	2.95	0.053
f1p	f1p	3.1181	0.061
gd+3	gd+3	3.3	0.05
h1	h1	2.5	0.03
h1=	h1=	2.42	0.03
h1a	h1a	2.42	0.03
h1a1	h1a1	2.5	0.05
h1a2	h1a2	2.5	0.05
h1a3	h1a3	2.5	0.05
h1a4	h1a4	2.5	0.05
h1cl	h1cl	2.5	0.03
h1cn	h1cn	2.5	0.015
h1co	h1co	2.42	0.015
h1co2	h1co2	2.5	0.02
h1cp	h1cp	2.5	0.015
h1cs	h1cs	2.5	0.015
h1n	h1n	1	0
h1n1	h1n1	2.42	0.03
h1n2	h1n2	2.5	0.05
h1n3	h1n3	1	0
h1n4	h1n4	1	0
h1o	h1o	2.5	0
h1oh	h1oh	2.5	0.03
h1r	h1r	2.5	0.02
h1s	h1s	2.5	0
h1si	h1si	2.5	0.03
h1w	h1w	2.5	0
he	he	2.556	0.02
i-	i-	5.15	0.07
i1	i1	3.75	0.6
k+	k+	4.06	0.000328
kr	kr	3.624	0.317
la+3	la+3	3.75	0.06
li+	li+	2.7	0.018279
lp	lp	1	0
mg+2	mg+2	2.91	0.875044
n1	n1	3.2	0.17
n1-	n1-	3.4	0.25
n2a5	n2a5	3.25	0.17
n2a6	n2a6	3.25	0.17
n2c	n2c	3.4	0.25
n3	n3	3.3	0.17
n3+	n3+	3.15	0.17
n34	n34	3.25	0.17
n3a	n3a	3.25	0.17
n3a5h	n3a5h	3.25	0.17
n3ah	n3ah	3.3	0.17
n3ah1	n3ah1	3.25	0.17
n3am0	n3am0	3.25	0.17
n3am1	n3am1	3.25	0.17
n3am2	n3am2	3.25	0.17
n3c3	n3c3	3.25	0.17
n3ch	n3ch	3.25	0.17
n3ch2	n3ch2	3.25	0.17
n3h	n3h	3.3	0.17
n3h2	n3h2	3.3	0.17
n3im1	n3im1	3.25	0.17
n3o2	n3o2	3.25	0.12
n3sa0	n3sa0	3.25	0.17
n3sa1	n3sa1	3.25	0.17
n3sa2	n3sa2	3.25	0.17
n3ur2	n3ur2	3.25	0.17
n3y	n3y	3.25	0.17
n4	n4	3.25	0.17
n4h	n4h	3.25	0.17
n4h2	n4h2	3.25	0.17
n4h3	n4h3	3.25	0.17
n4h4	n4h4	3.25	0.17
na+	na+	3.35	0.002772
nd+3	nd+3	3.473	0.054
ne	ne	2.78	0.069
o1=	o1=	2.96	0.21
o1a	o1a	2.96	0.21
o1h-	o1h-	3.2	0.25
o1n	o1n	2.86	0.21
o1n1	o1n1	2.96	0.17
o1p	o1p	3.15	0.2
o1p=	o1p=	3.15	0.2
o1s	o1s	2.93	0.28
o1s=	o1s=	2.96	0.17
o2	o2	2.9	0.14
o2e	o2e	2.9	0.14
o2h	o2h	3.12	0.17
o2ha	o2ha	3	0.17
o2hh	o2hh	3.07	0.17
o2hi	o2hi	3.15	0.25
o2ht	o2ht	3.07	0.17
o2p	o2p	3	0.17
o2s	o2s	3	0.17
o2u	o2u	3.11815	0.2
o2w	o2w	3.16557	0.1554
o2w3	o2w3	3.15061	0.1521
o2w3f	o2w3f	3.176	0.15
o2w4	o2w4	3.15365	0.155
o2w4f	o2w4f	3.27	0.1
o2w5	o2w5	3.12	0.16
p4	p4	3.74	0.2
p4+	p4+	3.74	0.2
p41	p41	3.74	0.2
p42	p42	3.74	0.2
p43	p43	3.74	0.2
rb+	rb+	4.32	0.000171
s2	s2	3.55	0.25
s2-	s2-	4.25	0.5
s2h	s2h	3.55	0.25
s2h2	s2h2	3.7	0.25
s3	s3	3.56	0.395
s4	s4	3.55	0.25
s4am	s4am	3.55	0.25
s4c	s4c	3.55	0.25
si4	si4	4	0.1
sr+2	sr+2	3.82	0.118226
th+4	th+4	3.3	0.05
u2	u2	2.81524	0.4
xe	xe	3.935	0.433
yb+3	yb+3	2.95	0.04
zn4	zn4	1.96	0.0125

ITEM	END	# NONBOND

# Bond section

ITEM	BOND

# type1	type2	k	l0

br1	c2n	330	1.784
br1	c3=	300	1.9
br1	c3a	300	1.87
br1	c3o	300	1.98
br1	c4	245	1.945
br1	si4	151	2.19
c2	c3=	700	1.305
c2	o1=	700	1.171
c2n	c2n	1150	1.21
c2n	cl1	330	1.637
c2n	f1	450	1.279
c2n	h1	420	1.08
c2n	n1	650	1.157
c2n	s2	300	1.685
c3+	c4	532.8	1.46
c3+	h1	532.8	1.084
c3=	c3=	549	1.34
c3=	c4	317	1.51
c3=	c44	317	1.51
c3=	cl1	300	1.725
c3=	f1	420	1.34
c3=	h1	340	1.08
c3=	h1a2	367	1.08
c3=	n3a	448	1.365
c3=	n3a5h	448	1.365
c3=	o2	450	1.37
c3=	o2h	450	1.37
c3=	s2	250	1.76
c2n	c3a	400	1.451
c3=	c3a	427	1.433
c3a	c3a	469	1.4
c3a	c3a51	546	1.367
c3a	c3a55	469	1.421
c3a	c3aa	469	1.404
c3a	c3at	469	1.4
c3a	c4	317	1.51
c3a	c44	317	1.49
c3a	cl1	300	1.725
c3a	f1	420	1.354
c3a	h1a	367	1.08
c3a	i1	250	2.08
c3a	n1	400	1.41
c3a	n2a5	414	1.391
c3a	n2a6	483	1.339
c3a	n3	481	1.34
c3a	n3a	427	1.381
c3a	n3am0	427	1.381
c3a	n3ch	481	1.34
c3a	n3o2	400	1.46
c3a	n3y	382	1.385
c3a	n4	400	1.45
c3a	o2	450	1.364
c3a	o2h	450	1.364
c3a	p4	220	1.78
c3a	s2	250	1.76
c3a	s2h	250	1.74
c3a	s3	340	1.79
c3a	s4	340	1.77
c3a5	c3a51	546	1.352
c3a5	c3aa	388	1.459
c3a5	c4	317	1.495
c3a5	h1	340	1.08
c3a51	c3a51	512	1.375
c3a51	h1a	367	1.08
c3a51	h1a2	367	1.08
c3a51	n2a5	410	1.394
c3a51	n3a	427	1.381
c3a51	n3am0	427	1.381
c3a51	o2	340	1.36
c3a51	s2	250	1.74
c3a51	c3a52	520	1.37
c3a52	h1a	367	1.08
c3a52	h1a2	367	1.08
c3a52	n2a5	410	1.394
c3a53	c3a5n	520	1.37
c3a53	h1a	367	1.08
c3a53	h1a3	367	1.08
c3a53	n2a5	488	1.335
c3a53	n2a6	461	1.354
c3a53	n3a	477	1.343
c3a53	n3ch	481	1.34
c3a53	o2	462	1.357
c3a53	s2	250	1.76
c3a54	c3a54	520	1.37
c3a54	h1a	367	1.08
c3a54	n3a	427	1.381
c3a51	c3a55	520	1.37
c3a55	h1a	367	1.08
c3a55	n2a5	410	1.32
c3a55	n3am0	427	1.381
c3a5a	h1a	340	1.08
c3a5a	h1a3	367	1.08
c3a5a	n2a5	529	1.304
c3a5a	n3a	440	1.371
c3a5a	n3a5h	440	1.371
c3a51	c3a5n	546	1.367
c3a55	c3a5n	469	1.424
c3a5n	c3a5n	469	1.424
c3a5n	c4	317	1.495
c3a5n	h1a	367	1.08
c3a6n	h1a	367	1.08
c3a6n	h1a3	367	1.08
c3a6n	n2a6	502	1.324
c3a6n	n3am0	427	1.381
c3a6n	n3ch	481	1.34
c3a5n	c3aa	469	1.424
c3aa	c3aa	520	1.37
c3aa	c3at	447	1.419
c3aa	c4	317	1.51
c3aa	n2a5	414	1.391
c3aa	n2a6	461	1.354
c3aa	n3a	436	1.374
c3aa	n3a5h	436	1.374
c3aa	o2	340	1.36
c3=	c3ab	385	1.46
c3a	c3ab	469	1.4
c3a51	c3ab	385	1.46
c3a52	c3ab	385	1.46
c3a53	c3ab	385	1.46
c3a55	c3ab	385	1.46
c3a5n	c3ab	385	1.46
c3ab	c3ab	385	1.46
c3ab	n2a6	483	1.339
c3ab	n3a	385	1.44
c3at	n3a	428	1.38
c2n	c3o	400	1.444
c3=	c3o	410	1.444
c3a	c3o	400	1.49
c3a51	c3o	400	1.49
c3aa	c3o	447	1.419
c3ab	c3o	385	1.46
c3o	c3o	350	1.51
c3o	c3u	385	1.46
c3o	c4	317	1.522
c3o	c4ai	317	1.522
c3o	cl1	300	1.79
c3o	f1	420	1.357
c3o	h1	340	1.09
c3o	n2a6	457	1.358
c3o	n3	317	1.522
c3o	n3a	418	1.388
c3o	n3a5h	424	1.383
c3o	n3am0	490	1.335
c3o	n3c3	490	1.335
c3o	o1=	570	1.229
c3o	o1a	656	1.25
c3o	o2	214	1.327
c3o	o2h	450	1.364
c3o4	c44	317	1.522
c3o4	n34	490	1.335
c3o4	o1=	570	1.229
c2n	c3u	400	1.426
c3=	c3u	549	1.34
c3a51	c3u	549	1.365
c3u	c3u	385	1.46
c3u	c4	317	1.51
c3u	h1	340	1.08
c2n	c4	390	1.47
c3a51	c4	317	1.504
c3a52	c4	317	1.504
c3a54	c4	317	1.504
c4	c4	268	1.529
c4	c44	280	1.51
c4	cl1	245	1.781
c4	f1	367	1.36
c4	h1	340	1.09
c4	i1	200	2.19
c4	n1	390	1.43
c4	n2a6	337	1.449
c4	n3	382	1.448
c4	n34	337	1.449
c4	n3a	337	1.475
c4	n3a5h	337	1.475
c4	n3am0	337	1.449
c4	n3c3	337	1.449
c4	n3ch	337	1.463
c4	n3o2	375	1.49
c4	n3y	382	1.448
c4	n4	367	1.471
c4	o2	320	1.41
c4	o2h	320	1.41
c4	p4	212	1.843
c4	p4+	212	1.82
c4	s2	222	1.81
c4	s2h	222	1.81
c4	s3	340	1.79
c4	s4	340	1.77
c4	si4	187	1.86
c2n	c44	400	1.451
c44	c44	260	1.52
c44	h1	340	1.088
c44	n3	382	1.448
c44	n34	337	1.449
c44	n3am0	337	1.449
c44	s2	222	1.81
c3=	c4ai	317	1.51
c4	c4ai	260	1.526
c4ai	c4ai	260	1.526
c4ai	c4o2	260	1.526
c4ai	n3	382	1.448
c4ai	n3a5h	337	1.475
c4ai	n3am0	337	1.449
c4ai	n3ch	337	1.463
c4ai	n4	367	1.471
c4ai	o2	320	1.425
c4ai	o2h	386	1.425
c4ai	s2	222	1.81
c4ai	s2h	222	1.81
c4ai	s4	222	1.81
c4	c4o2	268	1.529
c4o2	h1	340	1.09
c4o2	n3a5h	337	1.475
c4o2	o2	320	1.38
c4o2	o2h	320	1.38
cl1	o2	200	1.69
cl1	si4	223	2.02
f1	si4	461	1.57
h1	si4	166	1.48
h1n	n2a6	434	1.01
h1n	n3	434	1.01
h1n	n3a	434	1.01
h1n	n3a5h	434	1.01
h1n	n3am0	434	1.01
h1n	n3ch	434	1.01
h1n	n3y	434	1.01
h1n	n4	434	1.01
h1n	si4	166	1.48
h1n3	n3ch	434	1.01
h1n3	n4	434	1.01
h1o	o2	553	0.945
h1o	o2h	553	0.945
h1s	s2h	274	1.336
h1w	o2w	600	0.9572
i1	si4	108	2.44
lp	o2w	900	0.175
n1	n1	550	1.12
n2a5	n2a5	400	1.28
n2a5	o2	462	1.399
n2a5	s2	250	1.73
n1	n2a6	550	1.24
n2a6	n2a6	500	1.32
n2a6	o1n1	550	1.21
n3	n3	350	1.445
n3	o2	320	1.45
n3	o2h	320	1.45
n3	s4	340	1.77
n3	si4	266	1.74
n2a5	n3a	400	1.349
n3am0	o1n1	500	1.27
n3am0	o2h	400	1.38
n3am0	s4	434	1.67
n3am0	zn4	40	2.05
n3o2	o1n1	550	1.225
o1=	p4	525	1.48
o1a	p4	525	1.48
o1s	s3	700	1.53
o1s	s4	700	1.44
o2	o2	250	1.47
o2	p4	230	1.61
o2	s4	230	1.61
o2	si4	374	1.64
o2	o2h	250	1.47
o2h	p4	230	1.61
o2h	si4	374	1.64
o2h	zn4	94	1.8
o2u	u2	500	1.8
o2w	zn4	40	2.05
p4	si4	108	2.25
s2	s2	166	2.038
s2	si4	144	2.15
si4	si4	94	2.32

ITEM	END	# BOND

# Angle_auto section

ITEM	ANGLE_AUTO

# type1	type2	type3	k	theta0

c*	o2*	s4*	100	120.5
c3*	c3*	s3	85	119.4
c3*	c3a*	o2	70	121.6
c3*	c4	o2h	50	109.5
c3*	s3	c3*	62	96
c3*	s3	o1s	74	107
c3a	c4	n3*	80	111.2
c3a*	c3o	h1	35	115
c3a*	c3o	o2	81	111.4
c3a*	n3a*	c4*	70	125.8
c3a*	o2*	c3a*	70	106.5
c3a*	s4	c3a*	78.7	104.4
c3a5*	c3a5*	h1a*	35	120
c4	c4	n3a*	50	109.5
c3a5n	c3a5n	c4*	70	125
n3*	c4	n3*	70	109.5
o1*	s4*	o2*	100	108.23

ITEM	END	# ANGLE_AUTO

# Angle section

ITEM	ANGLE

# type1	type2	type3	k	theta0

br1	c3=	c3=	75	120
br1	c3=	h1	60	114
br1	c3a	c3a	75	120
br1	c3o	c4	75	109
br1	c3o	o1=	75	119
br1	c4	br1	78	111.7
br1	c4	c3a	69	110
br1	c4	c3o	69	109.8
br1	c4	c4	69	110
br1	c4	h1	51	107.6
br1	si4	c4	35	110.5
c2	c3=	c3a	80	122
c2	c3=	c4	80	122
c2	c3=	f1	80	125
c2	c3=	h1	40	121
c2n	c2n	h1	112	180
c2n	c2n	s2	140	180
c2n	c4	h1	35	108.5
c3+	c4	c4	63	105
c3+	c4	h1	35	105
c3=	c2	c3=	160	180
c3=	c2	o1=	160	180
c3=	c2n	n1	150	180
c3=	c3=	c4	70	124
c3=	c3=	c44	70	124
c3=	c3=	cl1	75	121.5
c3=	c3=	f1	80	121.5
c3=	c3=	h1	35	120
c3=	c3=	h1a2	35	119.7
c3=	c3=	n3a	70	121.2
c3=	c3=	n3a5h	70	121.2
c3=	c3=	o2	70	123
c3=	c3=	o2h	70	123
c3=	c3=	s2	85	119.4
c3=	c3a	n2a6	70	121.5
c3=	c3a	n3a	70	121.5
c3=	c3a	n3ch	70	120.1
c3=	c3o	n3a	70	114.1
c3=	c3o	n3am0	70	115.5
c3=	c3o	o1=	80	125.3
c3=	c3u	c4	70	124
c3=	c3u	h1	35	120
c3=	c4	c3=	63	112.4
c3=	c4	c4	63	111.1
c3=	c4	f1	50	109.5
c3=	c4	h1	35	109.5
c3=	c44	c44	63	114
c3=	c44	h1	35	109.5
c3=	n3a	h1n	35	119.2
c3=	n3a5h	c4	70	121.2
c3=	n3a5h	c4o2	70	121.2
c3=	n3a5h	h1n	35	119.2
c3=	o2	c4	75	111
c3=	o2h	h1o	35	109
c2n	c2n	c3a	160	180
c3a	c2n	n1	150	180
c3=	c3=	c3a	85	117
c3a	c3=	c4	85	119.7
c3a	c3=	h1	35	123.3
c2n	c3a	c3a	70	120
c3=	c3a	c3a	70	124
c3a	c3a	c3a	63	120
c3a	c3a	c3a51	70	107.4
c3a	c3a	c3aa	63	120
c3a	c3a	c3at	85	120
c3a	c3a	c4	70	120
c3a	c3a	cl1	75	120
c3a	c3a	f1	80	120
c3a	c3a	h1a	35	120
c3a	c3a	i1	75	120
c3a	c3a	n1	80	120
c3a	c3a	n2a5	70	108.7
c3a	c3a	n2a6	70	124
c3a	c3a	n3	70	120
c3a	c3a	n3a	70	108.7
c3a	c3a	n3am0	70	120
c3a	c3a	n3ch	70	120.1
c3a	c3a	n3o2	85	120
c3a	c3a	n4	70	120
c3a	c3a	o2	70	120
c3a	c3a	o2h	70	120
c3a	c3a	p4	85	119.4
c3a	c3a	s2	85	119.4
c3a	c3a	s2h	70	120
c3a	c3a	s4	85	119.4
c3a	c3a51	c3a5n	70	132.1
c3a	c3a51	h1a	35	130.7
c3a	c3a51	n3a	70	121.6
c3a	c3a52	n2a5	70	111
c3a	c3a55	h1a	35	128.6
c3a	c3aa	c3a	85	134.9
c3a	c3aa	c3a5n	85	134.9
c3a	c3aa	c3aa	85	117.3
c3a	c3aa	c3at	85	116.2
c3a	c3aa	c4	70	120
c3a	c3aa	n2a5	70	132.4
c3a	c3ab	c3a	63	120
c3a	c3ab	c3a51	63	120
c3a	c3ab	c3a52	63	120
c3a	c3ab	c3a53	63	120
c3a	c3ab	c3a55	63	120
c3a	c3ab	c3a5n	63	120
c3a	c3ab	n2a6	70	124
c3a	c3at	c3aa	85	122.7
c3a	c3at	n3a	70	132.8
c3a	c3o	c3a	85	120
c3a	c3o	c4	70	116
c3a	c3o	h1	35	115
c3a	c3o	n3am0	70	115.5
c3a	c3o	o1=	80	120.4
c3a	c3o	o1a	70	117
c3a	c3o	o2	81	111.4
c3a	c3o	o2h	70	120
c3=	c4	c3a	40	109.5
c3a	c4	c3a	40	109.5
c3a	c4	c4	63	114
c3a	c4	f1	50	109.5
c3a	c4	h1	35	109.5
c3a	c4	n3	80	111.2
c3a	c4	n3a	80	111.2
c3a	c4	o2	50	109.5
c3a	c4	o2h	50	109.5
c3a	c4	p4	43	109.5
c3a	c4	s2	50	114.7
c2n	n1	c3a	170	180
c3a	n2a5	c3a	70	125.2
c3a	n2a6	c3a	70	117
c3a	n2a6	c3a6n	70	118.6
c3a	n2a6	c3aa	70	112.2
c3a	n2a6	c4	50	118
c3a	n2a6	h1n	35	113
c3a	n2a6	n2a6	70	117
c3a	n3	c3a	50	116
c3a	n3	c4	50	116
c3a	n3	c44	50	109.5
c3a	n3	h1n	35	116
c3a	n3	s4	50	108.6
c3a	n3a	c3a	70	125.2
c3a	n3a	c3a5a	70	109.8
c3a	n3a	h1n	35	118
c3a	n3a	n2a5	70	118.4
c3a	n3am0	c3a	70	118
c3a	n3am0	c3a51	70	118
c3a	n3am0	c3a55	70	118
c3a	n3am0	c3a5n	70	118
c3a	n3am0	c4	50	118
c3a	n3am0	h1n	35	119.8
c3a	n3am0	o1n1	70	121
c3a	n3ch	c4	50	123.2
c3a	n3ch	h1n	35	120
c3a	n3ch	h1n3	35	120
c3a	n3o2	o1n1	80	117.5
c3a	n3y	c4	50	120.5
c3a	n3y	h1n	50	112.5
c3a	n4	c4	55	114
c3a	n4	h1n3	35	109.5
c3=	o2	c3a	75	111
c3a	o2	c4	75	111
c3a	o2	p4	100	120.5
c3a	o2h	h1o	35	113
c3a	p4	o1=	45	109.5
c3a	p4	o2	45	109.5
c3a	p4	o2h	45	109.5
c3=	s2	c3a	62	104.2
c3a	s2	c4	62	104.2
c3a	s2h	h1s	50	96
c3a	s4	c4	62	102
c3a	s4	n3am0	100	103
c3a	s4	o1s	74	107.2
c3a5	c3a51	h1a	35	120
c3a5	c3a51	n3a	70	108.7
c3a	c3aa	c3a5	85	134.9
c3a5	c3aa	c3at	85	108.8
c3a5	c4	c4	63	115.6
c3a5	c4	h1	35	109.5
c3a51	c3a	h1a	35	126.9
c3a51	c3a5	h1	35	126.8
c3a51	c3a51	n2a5	70	120
c3a51	c3a51	n3a	70	120
c3a51	c3a52	h1a	35	128.2
c3a51	c3a52	n2a5	70	111
c3a51	c3a5n	c3a51	70	103.8
c3a51	c3a5n	h1	35	126.8
c3a51	c3a5n	h1a	35	125.7
c3a51	c3o	n3	70	116
c3a51	c3o	o1=	80	120.4
c3a51	c3u	h1	35	122
c3a51	c4	h1	35	109.5
c3a51	c4	s2	50	114.7
c3a51	n2a5	n3a	70	104.1
c3a51	n3a	c3a51	70	109.8
c3a51	n3a	h1n	35	120
c3a51	n3a	n2a5	56	113.1
c3a51	n3am0	h1n	35	119.8
c3a51	o2	c3a51	70	106.5
c3a51	o2	n2a5	70	108.9
c3a51	s2	c3a51	74	97
c3a52	c3a51	h1a	35	130.7
c3a52	c3a51	n3a	70	106.3
c3a52	c3a51	o2	70	108
c3a52	c3a51	s2	70	111
c3a52	c4	h1	35	109.5
c3a51	c3a5n	c3a53	70	110.4
c3a51	n2a5	c3a53	70	110
c3a52	n2a5	c3a53	70	110
c3a53	n2a5	n2a5	70	109
c3a51	n3a	c3a53	70	109.8
c3a53	n3a	c3a54	70	109.8
c3a53	n3a	h1n	35	120
c3a53	n3a	n2a5	56	113.1
c3a51	o2	c3a53	70	104
c3a53	o2	c3a53	70	107
c3a51	s2	c3a53	74	90
c3a53	s4	c4	62	102
c3a54	c3a54	h1a	35	130.7
c3a54	c3a54	n3a	70	106.3
c3a54	c4	h1	35	109.5
c3a54	n3a	h1n	35	120
c3a55	c3a	h1a	35	128.2
c3a51	c3a5n	c3a55	70	103.8
c3a55	n2a5	n3a	70	104.1
c3a55	n2a5	o2	70	105.3
c3a55	n3am0	h1n	35	119.8
c3a5a	n3a	c4	70	128.8
c3a5a	n3a	h1n	30	128.8
c3a5a	n3a5h	c4	70	128.8
c3a5a	n3a5h	c4o2	70	128.8
c3a5a	n3a5h	h1n	30	128.8
c3a5n	c3a51	c4	70	132.1
c3a5n	c3a51	h1a	35	132.1
c3a5n	c3a51	n2a5	70	111.9
c3a5n	c3a51	n3a	70	107.7
c3a5n	c3a51	o2	70	110.6
c3a5n	c3a51	s2	70	111
c3a5n	c3a53	n2a6	70	127.7
c3a5n	c3a53	n3a	70	106.2
c3a5n	c3a55	n2a5	70	111.9
c3a51	c3a5n	c3a5n	70	107.3
c3a5n	c3a5n	h1a	35	127.5
c3a5n	c3o	o1=	80	128.2
c3a5n	c4	c4	63	115.6
c3a5n	c4	h1	35	109.5
c3a5n	n3am0	h1n	35	119.8
c3a53	n2a6	c3a6n	70	111
c3a6n	n2a6	c3a6n	70	118.6
c3a6n	n3am0	h1n	35	118
c3a6n	n3ch	h1n	35	120
c3a51	c3a	c3aa	63	106.4
c3aa	c3a	c4	70	128.6
c3aa	c3a	h1a	35	120
c3aa	c3a	n2a6	70	117.3
c3aa	c3a	n3a	70	108.7
c3aa	c3a	n3ch	70	123.5
c3a51	c3a5	c3aa	85	106.4
c3aa	c3a5	c4	70	128.6
c3aa	c3a5	h1	35	126.8
c3a51	c3a5n	c3aa	85	106.4
c3aa	c3a5n	c4	70	128.6
c3aa	c3a5n	h1	35	126.8
c3aa	c3a5n	h1a	35	120
c3aa	c3aa	c4	70	120
c3aa	c3aa	n2a5	70	111
c3aa	c3aa	n2a6	70	127.7
c3aa	c3aa	n3a	70	106.2
c3aa	c3aa	n3a5h	70	106.2
c3aa	c3aa	n3am0	70	127.7
c3aa	c3at	n3a	70	104.4
c3aa	c3o	n3a	70	111.3
c3aa	c3o	n3am0	70	111.3
c3aa	c3o	o1=	80	128.8
c3aa	c4	c4	63	114
c3aa	c4	h1	35	109.5
c3a53	n2a5	c3aa	70	110
c3a5a	n2a5	c3aa	70	103.8
c3a6n	n2a6	c3aa	70	111
c3a53	n3a	c3aa	70	109.8
c3a5a	n3a	c3aa	70	105.4
c3aa	n3a	c4	70	125.8
c3aa	n3a	h1n	30	125.8
c3aa	n3a	n2a5	56	113.1
c3a5a	n3a5h	c3aa	70	105.4
c3aa	n3a5h	c4	70	125.8
c3aa	n3a5h	c4o2	70	125.8
c3aa	n3a5h	h1n	30	125.8
c3a51	o2	c3aa	70	106.5
c3a53	o2	c3aa	70	106.5
c3a	c3a	c3ab	63	120
c3ab	c3a	h1a	35	120
c3ab	c3a	n2a6	70	124
c3a5n	c3a51	c3ab	70	132.1
c3ab	c3a51	n3a	70	121.6
c3ab	c3a51	o2	70	121.6
c3ab	c3a53	n2a5	70	130
c3ab	c3a53	o2	70	122
c3a51	c3a5n	c3ab	70	125.7
c3a5n	c3a5n	c3ab	70	127.5
c3a	c3ab	c3ab	63	120
c3ab	c3ab	n2a6	70	124
c3a	n2a6	c3ab	70	117
c3at	c3a	h1a	35	120
c3a5n	c3aa	c3at	85	108.8
c3a51	n3a	c3at	70	111.6
c3at	n3a	h1n	35	123.1
c3=	c3=	c3o	85	120.7
c3o	c3=	c4	70	119.7
c3o	c3=	c44	70	119.7
c3o	c3=	c4ai	85	119.7
c3o	c3=	f1	80	121.5
c3o	c3=	h1	35	119.7
c3a	c3a	c3o	85	120
c3o	c3a	c4	70	119.7
c3o	c3a	h1a	35	120
c3a5n	c3a51	c3o	85	120
c3o	c3a51	n3a	85	120
c3a51	c3a5n	c3o	70	130
c3a51	c3aa	c3o	70	130
c3aa	c3aa	c3o	85	119.2
c3o	c3aa	n2a5	70	130
c3o	c3o	c4	80	117.2
c3o	c3o	n3am0	70	116.6
c3o	c3o	o1=	80	121.4
c3=	c3u	c3o	70	118.7
c3a	c4	c3o	63	112
c3o	c4	c3o	63	111.1
c3o	c4	c4	63	111.1
c3o	c4	c4ai	63	109.5
c3o	c4	cl1	69	109.8
c3o	c4	f1	50	109.5
c3o	c4	h1	35	109.5
c3o	c4	n2a6	63	110.1
c3o	c4	n3	80	111.2
c3o	c4	n34	80	113
c3o	c4	n3am0	63	110.1
c3o	c4	n4	80	111.2
c3o	c4	o2	50	109.5
c3a	n2a6	c3o	70	120.5
c3a	n3	c3o	63	112
c3o	n3	c4	63	111.1
c3=	n3a	c3o	70	121.6
c3a	n3a	c3o	70	125.2
c3o	n3a	c3o	70	126.4
c3o	n3a	h1n	35	116.8
c3=	n3a5h	c3o	70	121.6
c3o	n3a5h	c4	70	117.6
c3o	n3a5h	c4o2	70	117.6
c3o	n3a5h	h1n	35	119.2
c3a	n3am0	c3o	50	121.9
c3a6n	n3am0	c3o	70	125.2
c3o	n3am0	c3o	70	126.4
c3o	n3am0	c4	50	121.9
c3o	n3am0	c44	55	128
c3o	n3am0	c4ai	50	121.9
c3o	n3am0	h1n	35	119.8
c3o	n3am0	o2h	46	115.7
c3o	n3am0	zn4	20	126
c3o	n3c3	c4	50	121.9
c3a	o2	c3o	83	116.9
c3o	o2	c4	83	116.9
c3o	o2	c4ai	83	116.9
c3o	o2h	h1o	35	113
c3o4	c44	c44	63	85
c3o4	c44	h1	37.5	110
c3o4	c44	n3am0	70	117
c3o4	n34	c4	55	127
c3o4	n34	c44	50	94
c3u	c3=	c4	70	124
c3u	c3=	h1	35	120
c3u	c3=	o2	70	123
c3u	c3=	o2h	70	123
c3u	c3a51	h1a	35	130.7
c3u	c3a51	o2	70	110
c3u	c3o	c4	70	116
c3u	c3o	h1	80	116
c3u	c3o	o1=	80	124
c3=	c3u	c3u	70	124
c3a51	c3u	c3u	35	106
c3u	c3u	c4	70	124
c3u	c3u	h1	35	120
c3u	c4	h1	35	109.5
c2n	c2n	c4	150	180
c4	c2n	n1	150	180
c4	c3+	c4	172.8	120
c4	c3+	h1	144	120
c4	c3=	c4	70	130
c4	c3=	h1	35	117
c4	c3=	n3a	70	120
c4	c3=	n3a5h	70	120
c4	c3a	n2a6	70	116
c4	c3a	n3a	70	120
c3a51	c3a5	c4	70	125
c3a51	c3a51	c4	70	120
c3a52	c3a51	c4	70	130.7
c4	c3a51	n2a5	70	118.9
c4	c3a51	n3a	70	121.6
c4	c3a51	o2	70	121.6
c3a51	c3a52	c4	70	130.7
c4	c3a52	n2a5	70	124.5
c4	c3a53	n2a5	70	125
c4	c3a53	n3a	70	125
c3a54	c3a54	c4	70	130.7
c4	c3a54	n3a	70	121.6
c4	c3a55	n2a5	70	118.9
c3a51	c3a5n	c4	70	125
c4	c3a6n	n2a6	70	115.5
c4	c3o	c4	70	116
c4	c3o	cl1	75	109
c4	c3o	f1	80	111
c4	c3o	h1	35	115
c4	c3o	n3	70	116
c4	c3o	n3am0	70	116.6
c4	c3o	n3c3	70	116.6
c4	c3o	o1=	80	120.4
c4	c3o	o1a	70	117
c4	c3o	o2	81	111.4
c4	c3o	o2h	70	108
c2n	c4	c4	58.35	112.7
c3a51	c4	c4	63	114
c3a52	c4	c4	63	114
c3a54	c4	c4	63	114
c4	c4	c4	58.35	112.7
c4	c4	cl1	69	109.8
c4	c4	f1	50	109.5
c4	c4	h1	37.5	110.7
c4	c4	i1	75	112
c4	c4	n2a6	65	109
c4	c4	n3	56.2	109.47
c4	c4	n34	80	110
c4	c4	n3a5h	50	109.5
c4	c4	n3am0	80	109.7
c4	c4	n3c3	80	109.7
c4	c4	n3ch	80	111.2
c4	c4	n3o2	63	111.1
c4	c4	n3y	80	111.2
c4	c4	n4	80	111.2
c4	c4	o2	50	109.5
c4	c4	o2h	50	109.5
c4	c4	p4	43	109.5
c4	c4	p4+	43	109.5
c4	c4	s2	50	114.7
c4	c4	s2h	50	108.6
c4	c4	s3	50	108.6
c4	c4	s4	50	108.6
c4	c4	si4	60	112
c4	c44	c44	37.5	117.2
c4	c44	h1	35	114.3
c4	c4o2	h1	37.5	110.7
c4	c4o2	n3a5h	50	109.5
c4	c4o2	o2	50	109.5
c4	c4o2	o2h	50	109.5
c2n	n1	c4	150	180
c4	n2a6	n1	70	120
c4	n2a6	n2a6	70	117
c4	n2a6	o1n1	70	114
c4	n3	c4	51.8	107.2
c4	n3	h1n	35	109.5
c4	n3	s4	50	108.6
c4	n34	c44	50	126
c4	n3a	n2a5	70	118.4
c4	n3am0	c4	50	118
c4	n3am0	h1n	38	118.4
c4	n3am0	s4	50	120
c4	n3c3	c4	50	118
c4	n3ch	c4	50	118
c4	n3ch	h1n	35	118.4
c4	n3ch	h1n3	35	118.4
c4	n3o2	o1n1	80	117.5
c4	n3y	h1n	35	109.5
c4	n4	c4	50	113
c4	n4	h1n3	35	109.5
c4	o2	c4	60	109.5
c4	o2	p4	100	120.5
c4	o2	si4	40	130
c4	o2h	h1o	55	108.5
c4	o2h	p4	100	120.5
c4	p4	o1=	45	109.5
c4	p4	o1a	45	109.5
c4	p4	o2	45	109.5
c4	p4+	c4	45	109.5
c2n	s2	c4	65	100
c4	s2	c4	62	98.9
c4	s2	c44	62	94
c4	s2	lp	150	96.7
c4	s2	s2	68	103.7
c4	s2h	h1s	44	96
c4	s2h	lp	150	96.7
c4	s3	c4	62	96
c4	s3	o1s	74	107
c4	s4	c4	62	102
c4	s4	n3	62	102
c4	s4	n3am0	100	103
c4	s4	o1s	74	108.9
c4	si4	c4	60	110
c4	si4	cl1	35	110.5
c4	si4	f1	35	110.5
c4	si4	h1	35	110.5
c4	si4	h1n	35	110.5
c4	si4	i1	35	110.5
c4	si4	o2	60	100
c4	si4	si4	50	112
c44	c3o4	n34	70	91
c44	c3o4	o1=	80	134
c44	c4	h1	37.5	110.7
c44	c44	c44	30	79.2
c44	c44	h1	37.5	117.2
c44	c44	n3	37.5	117.2
c44	c44	n34	80	89
c44	c44	n3am0	37.5	126
c44	c44	s2	55	128
c44	n3am0	h1n	40	113
c4ai	c3o	n3am0	70	116.6
c4ai	c3o	o1=	80	120.4
c4ai	c3o	o1a	70	117
c4ai	c4	c4ai	40	109.5
c4ai	c4	n3	56.2	109.47
c4ai	c4o2	c4ai	40	109.5
c4ai	c4o2	o2	80	109.5
c4	n3	c4ai	51.8	107.2
c4ai	n3	c4ai	51.8	107.2
c4ai	n3	h1n	43.2	108.1
c3a5a	n3a5h	c4ai	70	128.8
c3aa	n3a5h	c4ai	70	125.8
c4ai	n3am0	h1n	38	118.4
c3a	n3ch	c4ai	50	123.2
c4ai	n4	h1n3	35	109.5
c4ai	o2	c4o2	100	113
c4ai	o2	p4	100	120.5
c4ai	o2h	h1o	55	108.5
c4ai	s2	lp	150	96.7
c4ai	s2	s2	68	103.7
c4ai	s2h	h1s	44	96
c4ai	s2h	lp	150	96.7
c4	c4	c4o2	58.35	112.7
c4o2	c4	h1	37.5	110.7
c4o2	c4	o2h	50	109.5
c4	o2	c4o2	60	109.5
c4o2	o2h	h1o	55	108.5
cl1	c3=	h1	60	114
cl1	c3a	n2a6	75	120
cl1	c3o	o1=	75	119
cl1	c4	cl1	78	111.7
cl1	c4	h1	51	107.6
f1	c3=	f1	80	108
f1	c3=	h1	50	112
f1	c3o	o1=	80	121
f1	c4	f1	77	109.1
f1	c4	h1	40	107
f1	c4	s4	50	109.5
h1	c3=	h1	35	117
h1	c3=	n3a	35	119.1
h1	c3=	n3a5h	35	119.1
h1	c3=	o2	35	114.5
h1	c3o	n2a6	35	122
h1	c3o	n3am0	40	114
h1	c3o	o1=	35	123
h1	c3o	o2	40	115
h1	c3o	o2h	40	115
h1	c4	h1	33	107.8
h1	c4	i1	75	111
h1	c4	n1	35	108.5
h1	c4	n2a6	35	109.5
h1	c4	n3	35	109.5
h1	c4	n34	35	109.5
h1	c4	n3a	35	109.5
h1	c4	n3a5h	35	109.5
h1	c4	n3am0	35	109.5
h1	c4	n3c3	35	109.5
h1	c4	n3ch	35	109.5
h1	c4	n3o2	35	105
h1	c4	n3y	35	109.5
h1	c4	n4	35	109.5
h1	c4	o2	35	109.5
h1	c4	o2h	35	109.5
h1	c4	p4	41	109.5
h1	c4	p4+	41	109.5
h1	c4	s2	35	109.5
h1	c4	s2h	35	109.5
h1	c4	s3	35	109.5
h1	c4	s4	35	109.5
h1	c4	si4	35	109.5
h1	c44	h1	35	114.3
h1	c44	n3	35	114.3
h1	c44	n34	35	111
h1	c44	n3am0	35	108
h1	c44	s2	37.5	108
h1	c4o2	h1	33	109.5
h1	c4o2	n3a5h	35	109.5
h1	c4o2	o2	35	109.5
h1	c4o2	o2h	35	109.5
h1	si4	h1	35	109.5
h1a	c3a	n2a5	35	119.1
h1a	c3a	n2a6	35	116
h1a	c3a	n3a	35	120
h1a	c3a	n3am0	35	119.1
h1a	c3a51	n3a	35	121.6
h1a	c3a51	o2	35	113.4
h1a	c3a51	s2	35	125
h1a	c3a52	n2a5	35	120
h1a	c3a53	n2a5	35	120
h1a	c3a53	n3a	35	120
h1a	c3a53	o2	35	117
h1a	c3a53	s2	35	125
h1a	c3a54	n3a	35	120
h1a	c3a55	n2a5	35	118.9
h1a	c3a5a	n2a5	35	120
h1a	c3a5a	n3a	35	120
h1a	c3a5a	n3a5h	35	120
h1a	c3a6n	n2a6	35	115.45
h1a2	c3=	n3a	35	119.1
h1a2	c3=	n3a5h	35	119.1
h1a2	c3a51	n3a	35	120
h1a3	c3a5a	n2a5	35	123.05
h1a3	c3a5a	n3a	35	123.05
h1a3	c3a5a	n3a5h	35	123.05
h1a3	c3a6n	n2a6	35	115.45
h1n	n3	h1n	43.6	106.4
h1n	n3	s4	35	115
h1n	n3a	n2a5	56	118.4
h1n	n3am0	h1n	35	120
h1n	n3am0	o2h	35	110.2
h1n	n3am0	s4	100	111
h1n	n3ch	h1n	35	113
h1n	n3y	h1n	43.6	106.4
h1n	n4	h1n	43.6	109.5
h1n	si4	h1n	35	109.5
h1n3	n3am0	h1n3	35	120
h1n3	n3ch	h1n3	35	120
h1n3	n4	h1n3	35	109.5
h1o	o2h	n3am0	49	105.4
h1o	o2h	p4	55	108.5
h1o	o2h	zn4	100	126
h1s	s2h	h1s	35	92.07
h1s	s2h	lp	150	96.7
h1w	o2w	h1w	75	109.5
h1w	o2w	lp	50	54.75
lp	s2	lp	10	160
lp	s2	s2	150	96.7
lp	s2h	lp	10	160
n2a5	c3a53	n3	70	126.1
n2a5	c3a53	o2	70	115
n2a5	c3a53	s2	70	113.6
n2a5	c3a53	s4	70	120
n2a6	c3a	n3	70	116
n2a6	c3a	n3y	70	124.1
n2a6	c3a	o2h	70	120
n2a6	c3a6n	n2a6	70	129.1
n2a6	c3o	o1=	80	122.5
n1	n1	n2a6	100	180
n3	c3a53	s2	70	120.2
n3	c3o	o1=	80	120.4
n3	c4	s2	50	114.7
n3	s4	o1s	74	108.9
n34	c3o4	o1=	80	134
n34	c44	s2	55	109
n3a	c3=	o2	70	120
n3a	c3=	s2	85	119.4
n2a5	c3a	n3a	70	123.3
n2a6	c3a	n3a	70	123.3
n2a5	c3a53	n3a	70	120
n2a6	c3a53	n3a	70	126.2
n3a	c3a53	n3a	70	120
n3a	c3a53	s4	70	120
n2a5	c3a5a	n3a	70	113.9
n2a6	c3aa	n3a	70	126.2
n2a6	c3o	n3a	70	118.6
n3a	c3o	n3a	70	118.6
n3a	c3o	o1=	80	120.6
n3a5h	c3=	o2	70	120
n3a5h	c3=	s2	85	119.4
n2a5	c3a5a	n3a5h	70	113.9
n2a6	c3aa	n3a5h	70	126.2
n2a6	c3o	n3a5h	70	118.6
n3a	c3o	n3a5h	70	115.4
n3a5h	c3o	o1=	80	120.9
n3a5h	c4	o2	50	109.5
n3a5h	c4o2	o2	50	109.5
n3am0	c3a51	s2	70	125
n2a5	c3a53	n3am0	70	126.2
n3am0	c3a53	s2	70	125
n2a6	c3a6n	n3am0	70	123.3
n3am0	c3a6n	n3ch	70	116
n2a5	c3aa	n3am0	70	126.2
n3am0	c3o	n3am0	70	114.2
n3am0	c3o	o1=	80	122.9
n3am0	c3o	o2	81	111.4
n3am0	c4	o2	50	109.5
n3am0	s4	o1s	120	107
n3am0	zn4	n3am0	20	109.5
n3am0	zn4	o1=	20	109.5
n3c3	c3o	o1=	80	122.9
n1	c2n	n3ch	150	180
n2a6	c3a	n3ch	70	119.3
n3a	c3a	n3ch	70	116
n3ch	c3a	n3ch	70	120
n2a6	c3a6n	n3ch	70	119.3
n3y	c3a	n3y	70	111.8
o1=	c3o	o1=	80	126
o1=	c3o	o1a	80	126
o1=	c3o	o2	83	123.4
o1=	c3o	o2h	80	121
o1=	p4	o2	100	108.23
o1=	p4	o2h	100	108.23
o1a	c3o	o1a	80	126
o1a	p4	o1a	140	119.9
o1a	p4	o2	100	108.23
o1a	p4	o2h	45	108.23
o1n1	n3o2	o1n1	80	125
o1s	s4	o1s	104	119
o2	c4o2	o2	92.6	111.55
o2	p4	o2	45	102.6
o2	si4	o2	60	110
o2	c4o2	o2h	92.6	111.55
o2	p4	o2h	45	102.6
o2h	p4	o2h	45	102.6
o2u	u2	o2u	150	180
p4	o2	p4	100	120.5
si4	o2	si4	20	145

ITEM	END	# ANGLE

# Torsion_auto section

ITEM	TORSION_AUTO

# type1	type2	type3	type4	k	n	delta	[...]

*	s3	*	*	0	1	0
o1s	s4	*	*	0	1	0
*	c2n	c2n	*	0	1	0
*	c3=	c3=	*	14	2	0
*	c3=	c3a51	*	2.17	2	0
*	c3=	c3a55	*	2.17	2	0
*	c3=	c3a5n	*	2.17	2	0
*	c3a	c3a	*	7.25	2	0
*	c3a	c3aa	*	7	2	0
c2n	n1	c3a	*	0	1	0
*	c3a	n2a6	*	7.25	2	0
h1n	n3ch	c3a	*	2.03	2	0
o1s	s4	c3a	*	0	1	0
*	c3a5	c3a51	*	13.05	2	0
*	c3a5	c3aa	*	3.35	2	0
c4	c4	c3a5	*	0	1	0
h1	c4	c3a5	*	0	1	0
*	c3a51	c3a51	*	10.75	2	0
h1a	c3a55	c3a51	*	7.25	2	0
*	c3a51	c3a5n	*	7.25	2	0
c4	c4	c3a51	*	0	1	0
cl1	c4	c3a51	*	-0.4	2	0
f1	c4	c3a51	*	0.45	2	0
h1	c4	c3a51	*	0	1	0
*	c3a51	n2a5	*	10	2	0
*	c3a51	n3a	*	2.8	2	0
h1n	n3a	c3a51	*	5	2	0
*	c3a51	n3am0	*	2.17	2	0
*	c3a51	c3a52	*	10.75	2	0
c4	c4	c3a52	*	0	1	0
h1	c4	c3a52	*	0	1	0
*	c3a52	n2a5	*	4.8	2	0
*	c3a53	c3a5n	*	7.25	2	0
c4	c4	c3a53	*	0	1	0
h1	c4	c3a53	*	0	1	0
*	c3a53	n2a5	*	7.25	2	0
*	c3a53	n2a6	*	7.25	2	0
*	c3a53	n3a	*	4.65	2	0
h1n	n3a	c3a53	*	5	2	0
h1a	c3a51	c3a55	*	7.25	2	0
c4	c4	c3a55	*	0	1	0
h1	c4	c3a55	*	0	1	0
*	c3a55	n2a5	*	7.25	2	0
*	c3a55	n3am0	*	2.17	2	0
c4	c4	c3a5a	*	0	1	0
h1	c4	c3a5a	*	0	1	0
*	c3a5a	n2a5	*	10	2	0
*	c3a5a	n2a6	*	10	2	0
*	c3a5a	n3a	*	10	2	0
*	c3a51	c3a5n	*	7.25	2	0
*	c3a5n	c3a5n	*	2.17	2	0
c4	c4	c3a5n	*	0	1	0
cl1	c4	c3a5n	*	-0.4	2	0
f1	c4	c3a5n	*	0.45	2	0
h1	c4	c3a5n	*	0	1	0
*	c3a5n	n3am0	*	2.17	2	0
c4	c4	c3a6n	*	0	1	0
h1	c4	c3a6n	*	0	1	0
*	c3a6n	n2a6	*	7.25	2	0
*	c3a6n	n3am0	*	7.25	2	0
h1n	n3am0	c3a6n	*	7.25	2	0
h1n	n3ch	c3a6n	*	2.03	2	0
*	c3a5n	c3aa	*	7.25	2	0
*	c3aa	c3aa	*	7.25	2	0
*	c3aa	c3at	*	6	2	0
*	c3aa	n2a5	*	7.25	2	0
*	c3aa	n2a6	*	7.25	2	0
*	c3aa	n3a	*	7.25	2	0
h1n	n3a	c3aa	*	5	2	0
*	c3aa	n3am0	*	7.25	2	0
*	c3at	n3a	*	3.05	2	0
*	c3a5n	c3o	*	7.25	2	0
*	c3aa	c3o	*	7	2	0
*	c3o4	c44	*	0	1	0
c2n	c2n	c4	*	0	1	0
n1	c2n	c4	*	0	1	0
o1=	c3o	c4	*	0	1	0
c2n	n1	c4	*	0	1	0
h1n	n3am0	c4	*	0	1	0
n3am0	s4	c4	*	0	1	0
o1s	s4	c4	*	0	1	0
*	c44	c44	*	0	1	0
n3am0	c44	c44	*	0	1	0
*	c44	n34	*	0	1	0
*	c44	s2	*	0	1	0
h1a	c3a53	n2a5	*	10	2	0
*	n2a5	n2a5	*	10	2	0
c44	c44	n34	*	0	1	0
h1a	c3a53	n3a	*	10	2	0
*	n2a5	n3a	*	10	2	0
c3a	c3a	n3am0	*	2.1	2	0
o1s	s4	n3am0	*	0	1	0
*	n3am0	zn4	*	0	1	0
*	o1=	zn4	*	0	1	0
c*	c*	s3	o1s	0	1	0
c*	c3=	c3ab	c3a	2.17	2	0
c*	c3a	c3aa	c*	7	2	0
c*	c3a	c3aa	n*	7	2	0
c*	c3a	s2h	h1s	1.1	2	0
c*	c3a51	c3a51	c*	10.75	2	0
c*	c3a51	c3a51	h*	10.75	2	0
c*	c3a51	c3a51	h1a	10.75	2	0
c*	c3a51	c3a52	h1a	10.75	2	0
c*	c3a51	c3a53	n*	2.17	2	0
c*	c3a51	c3a5n	h1a	7.25	2	0
c*	c3a51	c3ab	c3a	2.17	2	0
c*	c3a51	n3a	c*	5	2	0
c*	c3a51	n3a	n*	5	2	0
c*	c3a51	c3a52	c*	10.75	2	0
c*	c3a52	c3a51	h1a	10.75	2	0
c*	c3a52	c3ab	c3a	2.17	2	0
c*	c3a55	c3ab	c3a	2.17	2	0
c*	c3a55	c3ab	n2a6	2.17	2	0
c*	c3a51	c3a5n	c*	7.25	2	0
c*	c3a5n	c3a51	h*	7.25	2	0
c*	c3a5n	c3a51	n*	7.25	2	0
c*	c3a5n	c3a52	c3a51	2.17	2	0
c*	c3a5n	c3a52	n2a5	2.17	2	0
c*	c3a5n	c3a53	n*	2.17	2	0
c*	c3a5n	c3a5n	c3a5n	2.17	2	0
c*	c3a5n	c3a5n	n3a	2.17	2	0
c*	c3a5n	c3a5n	o2	2.17	2	0
c*	c3a5n	c3ab	c3a	2.17	2	0
c*	c3aa	c3a	n*	7	2	0
c*	c3aa	c3aa	c*	7.25	2	0
c*	c3aa	c3aa	n*	7.25	2	0
c*	c3aa	c3o	n*	7	2	0
c*	c3aa	c3o	o1=	7	2	0
c*	c3aa	n2a5	c*	7.25	2	0
c*	c3aa	n2a6	c*	7.25	2	0
c*	c3aa	n3a	c*	7.25	2	0
c*	c3o	c4	c*	1.454	1	0	-0.144	2	0	-0.775	3	0
c*	c3u	c3u	h1a	7.25	2	0
c*	c4	c4	c4	1.3	1	0	-0.05	2	0	0.2	3	0
c*	c4	c4	o2	1.711	1	0	-0.5	2	0	0.663	3	0
c*	c4	n3	c*	0.416	1	0	-0.128	2	0	0.695	3	0
c*	c4	n3	h1n	-0.19	1	0	-0.417	2	0	0.418	3	0
c*	c4	n34	c*	0	1	0
c*	c4	n3a	c*	0	1	0
c*	c4	n3a5h	c*	0	1	0
c*	c4	o2*	c*	0.65	1	0	-0.25	2	0	0.67	3	0
c*	c4	o2*	c4	0.65	1	0	-0.25	2	0	0.67	3	0
c*	c4	o2*	s4*	-1.42	1	0	-0.62	2	0	0.1	3	0
c*	c4	s2	c4	0.925	1	0	-0.576	2	0	0.677	3	0
c*	n2a5	c3a53	n*	10	2	0
c*	n2a6	c3a	n*	7.25	2	0
c*	n2a6	c3a6n	h1a	7.25	2	0
c*	n2a6	c3a6n	n*	7.25	2	0
c*	n2a6	c3aa	n*	7.25	2	0
c*	n34	c4	h1	0	1	0
c*	n34	c44	h1	0	1	0
c*	n3a	c3a51	h*	5	2	0
c*	n3a	c3a53	n*	10	2	0
c*	n3a	c3aa	n*	7.25	2	0
c*	n3a	c4	c4	1	1	0	-0.35	2	0
c*	n3a	c4	h*	0	1	0
c*	n3a	c4	o2	1.5	1	0	-1.5	2	0
c*	n3a5h	c4	c4	1	1	0	-0.35	2	0
c*	n3a5h	c4	h*	0	1	0
c*	n3a5h	c4	o2	1.5	1	0	-1.5	2	0
c*	n3am0	c3a6n	h1a	7.25	2	0
c*	n3am0	c3a6n	n*	7.25	2	0
c*	o2	c4	h1	0.76	3	0
c*	o2	p4	o1a	0.562	3	0
c*	o2	p4	o2	-0.375	1	0	-1.358	2	0	0.004	3	0
c*	s4	n3*	c4*	2.074	1	0	-2.966	2	0	2.473	3	0
c*	s4	n3*	h1n	1.671	1	0	-4.901	2	0	0.669	3	0
c*	s3	c3*	c3*	-0.9	2	0
c3*	c4	o2h	h1o	-0.9	1	0
c3*	n3*	c4	n3*	0.462	2	0
c3*	n3am*	c3o	c4	2.3	1	0	6.089	2	0
c3*	n3am*	c3o	o1=	6.089	2	0
c3*	o2	c4	c4	-1.22	1	0	-0.126	2	0	0.422	3	0
c3=	c3=	c4	o*	0.5	1	0
c3=	c3u	c4	o*	0.5	1	0
c3a	c3a	c3a	n*	7.25	2	0
c3a	c3a	c3a	o*	7.25	2	0
c3a	c3a	c3a	s*	7.25	2	0
c*	c4	c3a	c3a	0	1	0
c3a	c3a	c4	n*	0	1	0
c3a	c3a	c4	o*	0	1	0
c3a	c3a	c4	s*	0	1	0
c3a	c3a	o2*	s4*	2.99	2	0
c3a	c3ab	c3a55	n*	2.17	2	0
c3*	n3*	c4	c3a	0	1	0
c3a	n3*	c3o	o2*	2.1	2	0
c3a*	c3a*	c3o	h1	0.2	2	0
c3a*	c3a*	c3o	o1=	2.1	2	0
c3a*	c3a*	c3o	o2	2.1	2	0
c3a*	c3a*	o2*	c3a*	7.25	2	0
c3a*	c3a*	s4	c3a*	-0.45	2	180
c3a*	s4	c4*	c4*	0	1	0
c3a51	c3a52	c3a5n	n*	2.17	2	0
c3a51	o2*	c3a51	*	7.25	2	0
c3a51	s2	c3a53	n*	7.25	2	0
c3a5n	c3a5n	c3a5n	n*	2.17	2	0
c3o	c4	c4	s*	-4.344	1	0	-1.714	2	0
c3u	c3=	c4	o*	0.5	1	0
c4	c3=	c3o	o*	0.9	1	0	0.23	2	0	-0.505	3	0
c4	c3=	c4	o*	1.711	1	0	-0.5	2	0	0.663	3	0
c4	c3a	c3a	n*	7.25	2	0
c4	c3a	c3a	o*	7.25	2	0
c4	c3a	c3a	s*	7.25	2	0
c4	c3o	n2a6	o*	14	2	0
c4	c3u	c3o	o*	0.9	1	0	0.23	2	0	-0.505	3	0
c4	c4	c3o	o1=	0.82	2	0
c4	c4	c3o	o1a	0.82	2	0
c4	c4	c4	o*	1.711	1	0	-0.5	2	0	0.663	3	0
c4	c4	c4o2	o*	1.711	1	0	-0.5	2	0	0.663	3	0
c4	c4*	o2	c4*	0.65	1	0	-0.25	2	0	0.67	3	0
c4	c4*	o2h	h1o	-0.356	1	0	-0.174	2	0	0.492	3	0
c4	o2	c4	n*	-0.5	1	0	-1.5	2	0	1	3	0
c4	o2	c4	o*	-0.521	1	0	-2.018	2	0	1.996	3	0
c4*	c4	n4	h1n	0.3	3	0
h*	c3a51	c3a51	h1a	10.75	2	0
h*	c3a51	n3a	n*	5	2	0
h1	c3=	c4	o*	0.468	3	0
h1	c3o	n2a6	o*	14	2	0
h1	c4	c4	n3a*	0.2	3	0
h1	c4	c4*	o2h	0.468	3	0
h1	c4	o2*	s4*	0.3	3	0
h1	c4*	c4*	h1	0.3	3	0
h1	c4*	o2h	h1o	0.3524	3	0
h1a	c3=	c3ab	n*	7.25	2	0
h1a	c3a	c3a	n*	7.25	2	0
h1a	c3a	c3a	o*	7.25	2	0
h1a	c3a	c3a	s*	7.25	2	0
h1a	c3a51	c3a51	n*	10.75	2	0
h1a	c3a5n	c3a51	n*	7.25	2	0
h1n	n3ch	c3a	n*	2.03	2	0
h1n*	n3ch	c3a	n3ch	3.9	2	0
h1	c4	n3ch	h1n*	0	1	0
h1s	s2h	c3a	n*	-3	1	0
n*	c3a	c3a	n*	7.25	2	0
n*	c3a	c3a	o*	7.25	2	0
n*	c3a	c3aa	n*	7	2	0
n*	c3a51	c3a51	n*	10.75	2	0
n*	c3a53	c3o	o1=	0	1	0
n*	c3a55	c3ab	n2a6	2.17	2	0
n*	c3a5n	c3a52	n2a5	2.17	2	0
n*	c3a5n	c3a5n	n3a	2.17	2	0
n*	c3a5n	c3a5n	o2	2.17	2	0
n*	c3aa	c3aa	n*	7.25	2	0
n*	c3aa	c3o	o1=	7	2	0
n*	c3aa	c3o	n*	7	2	0
n3	c4	c3o	o1=	0.82	2	0
n3	c4	c3o	o1a	0.82	2	0
n3*	c3*	c4*	o2*	0	1	0
n3am0	c4	c4	s*	1.428	1	0	0.086	2	0	0.029	3	0
n4	c4	c4	o*	1.711	1	0	-0.5	2	0	0.663	3	0
o*	c3a	c3a	o*	7.25	2	0
o*	c3a53	c3o	o1=	0	1	0
h1	c3o	c3a*	o2	2,1	2	0
o1=	c3o	c3a*	o2	2.1	2	0
s*	c3a	c3a	s*	7.25	2	0

ITEM	END	# TORSION_AUTO

# Torsion section

ITEM	TORSION

# type1	type2	type3	type4	k	n	delta	[...]

br1	c3a	c3a	c3a	7.25	2	0
br1	c3a	c3a	h1a	7.25	2	0
br1	c3o	c4	c4	0	1	0
br1	c3o	c4	h1	0.36	3	0
br1	c4	c3a	c3a	0.4	3	0
br1	c4	c4	c4	0.4	3	0
br1	c4	c4	h1	0.4	3	0
c2	c3=	c4	h1	-0.25	3	0
c2n	c2n	c4	h1	0	1	0
c2n	c4	c4	h1	0.366	3	0
c2n	n1	c4	h1	0	1	0
c3=	c2	c3=	c4	0	1	0
c3=	c2	c3=	h1	0	1	0
c3=	c3=	c3o	n3am0	2	1	0
c3=	c3=	c3o	n3c3	2	1	0
c3=	c3=	c3o	o1=	2.5	1	0	6	2	0
c3=	c3=	c3o	o2h	3.2	1	0	-3	2	0
c3=	c3=	c4	c4	0.346	1	0	0.405	2	0	-0.904	3	0
c3=	c3=	c4	f1	0.5	1	0
c3=	c3=	c4	h1	-0.372	3	0
c3=	c3=	o2	c4	-3.5	1	0	3	2	0
c3=	c3=	o2h	h1o	1.682	2	0
c3=	c3o	n3am0	h1n	4.9	2	0
c3=	c3u	c3o	c4	0.8	1	0	-3	2	0
c3=	c3u	c3o	o1=	2.5	1	0	6	2	0
c3=	c3u	c3o	o2h	3.2	1	0	-3	2	0
c3=	c3u	c3u	c3=	1.423	1	0	4.055	2	0	0.858	3	0
c3=	c3u	c3u	c4	-0.372	3	0
c3=	c3u	c3u	h1	-0.372	3	0
c3=	c3u	c4	h1	-0.372	3	0
c3=	c4	c4	h1	0.366	3	0
c3=	c4	o2h	h1o	-0.9	1	0
c3=	n3am0	c3ab	n2a6	2.17	2	0
c3=	n3am0	c3o	o1=	6.089	2	0
c3=	o2	c4	h1	0.76	3	0
c3=	c3=	c3a	c3a	1.241	1	0	3.353	2	0	-0.286	3	0
c3a	c3a	c3=	c4	0.205	1	0	-0.531	2	0
c3a	c3a	c3a	c3a	7.25	2	0
c3a	c3a	c3a	c3aa	7.25	2	0
c3a	c3a	c3a	c4	7.25	2	0
c3a	c3a	c3a	cl1	7.25	2	0
c3a	c3a	c3a	f1	7.25	2	0
c3a	c3a	c3a	h1a	7.25	2	0
c3a	c3a	c3a	i1	7.25	2	0
c3a	c3a	c3a	n3ch	1.62	2	0	-0.44	4	0
c3a	c3a	c3ab	n2a6	7.25	2	0
c3a	c3a	c3o	c4	0.2	2	0
c3a	c3a	c3o	h1	0.2	2	0
c3a	c3a	c3o	n3am0	1.1	2	0
c3a	c3a	c3o	o1=	2.1	2	0
c3a	c3a	c3o	o2	2.1	2	0
c3a	c3a	c3o	o2h	2.1	2	0
c3a	c3a	c4	c4	0	1	0
c3a	c3a	c4	cl1	-0.4	2	0
c3a	c3a	c4	f1	0.45	2	0
c3a	c3a	c4	h1	0	1	0
c3a	c3a	c4	p4	0	1	0
c2n	n1	c3a	c3a	0	1	0
c3a	c3a	n2a6	c3a	7.25	2	0
c3a	c3a	n3	c3a51	2.1	2	0
c3a	c3a	n3	c3a53	2.1	2	0
c3a	c3a	n3	c3a6n	2.1	2	0
c3a	c3a	n3	c4	-7.582	1	0	3.431	2	0	3.198	3	0
c3a	c3a	n3	h1n	2.03	2	0
c3a	c3a	n3am0	c3a51	2.1	2	0
c3a	c3a	n3am0	c3a53	2.1	2	0
c3a	c3a	n3am0	c3a6n	2.1	2	0
c3a	c3a	n3am0	c4	2.1	2	0
c3a	c3a	n3am0	h1n	2.1	2	0
c3a	c3a	n3ch	h1n	3.9	2	0
c3a	c3a	n3o2	o1n1	1.15	2	0
c3a	c3a	n4	c4	0	1	0
c3a	c3a	n4	h1n3	0	1	0
c3a	c3a	o2	c4	3	2	0
c3a	c3a	o2	p4	2.99	2	0
c3a	c3a	o2h	h1o	1.682	2	0
c3a	c3a	s2	c4	0.6	2	0
c3a	c3a	s2h	h1s	1.1	2	0
c3a	c3a	s4	c4	-0.9	2	0
c3a	c3a	s4	n3am0	1.656	1	0	-0.768	2	0	-0.117	3	0
c3a	c3a	c3ab	c3a	7.25	2	0
c3a	c3ab	c3a	h1a	7.25	2	0
c3a	c3ab	c3a	n2a6	7.25	2	0
c3a	c3ab	c3a51	n3a	2.17	2	0
c3a	c3ab	c3a51	o2	2.17	2	0
c3a	c3ab	c3a51	s2	2.17	2	0
c3a	c3ab	c3a52	n2a5	2.17	2	0
c3a	c3ab	c3a53	n2a5	2.17	2	0
c3a	c3ab	c3a53	n3a	2.17	2	0
c3a	c3ab	c3a53	o2	2.17	2	0
c3a	c3ab	c3a53	s2	2.17	2	0
c3a	c3ab	c3a55	n2a5	2.17	2	0
c3a	c3ab	c3ab	c3a	2.17	2	0
c3a	c3ab	c3ab	n2a6	2.17	2	0
c3a	c3ab	n2a6	c3a	7.25	2	0
c3a	c3ab	n3a	c3a51	2.17	2	0
c3a	c3ab	n3a	n2a5	2.17	2	0
c3=	n3am0	c3ab	c3a	2.17	2	0
c3a	c3ab	c3o	c3a	2.17	2	0
c3a	c3o	c4	h1	0.275	3	0
c3a	c3o	n3am0	c3a	2.3	1	0	6.089	2	0
c3a	c3o	n3am0	c3a51	2.3	1	0	6.089	2	0
c3a	c3o	n3am0	c3a5n	2.3	1	0	6.089	2	0
c3a	c3o	n3am0	h1n	4.9	2	0
c3a	c3o	o2	c4	4	1	0	5	2	0
c3a	c3o	o2h	h1o	4	1	0	5	2	0
c3a	c4	c3o	o1=	0.546	2	0
c3a	c4	c4	h1	0.462	3	0
c3a	c4	c4	n3	-0.8	1	0
c3a	c4	c4	n3am0	0.845	1	0	-0.962	2	0	0.713	3	0
c3a	c4	c4	n4	1	1	0
c3a	c4	n3am0	c3a6n	0	1	0
c3a	c4	o2h	h1o	-0.9	1	0
c3a	c4	p4	o1a	0	1	0
c3a	c4	p4	o2	2.25	1	0
c3a	n2a6	c3a	h1a	7.25	2	0
c3a	n2a6	n2a6	c3a	7.25	2	0
c3a	n2a6	n2a6	c4	7.25	2	0
c3a	n3	c3a53	n2a5	2.1	2	0
c3a	n3	c3a53	s2	2.1	2	0
c3a	n3	c4	h1	0.56	3	0
c3a	n34	c3o4	c44	2.3	1	0	6.089	2	0
c3a	n34	c3o4	o1=	6.089	2	0
c3a	n3am0	c3a51	o2	2.1	2	0
c3a	n3am0	c3a51	s2	2.1	2	0
c3a	n3am0	c3a53	n2a5	2.1	2	0
c3a	n3am0	c3a53	o2	2.1	2	0
c3a	n3am0	c3a53	s2	2.1	2	0
c3a	n3am0	c3o	c3a51	2.3	1	0	6.089	2	0
c3a	n3am0	c3o	c3a5n	2.3	1	0	6.089	2	0
c3a	n3am0	c3o	c4	2.3	1	0	6.089	2	0
c3a	n3am0	c3o	o1=	6.089	2	0
c3a	n3am0	c4	h1	0	1	0
c3a	n3c3	c4	h1	0	1	0
c3a	n3ch	c4	c4	1.829	1	0	0.243	2	0	-0.498	3	0
c3a	n3ch	c4	h1	0.177	3	0
c3a	n4	c3a53	n2a5	2.1	2	0
c3a	n4	c4	h1	0.462	3	0
c3a	o2	c3o	c4	1.5	1	0	5	2	0
c3a	o2	c3o	o1=	5	2	0
c3a	o2	c4	h1	0.76	3	0
c3a	o2	p4	o1=	0	1	0
c3a	s2	c4	h1	0.647	3	0
c3a	s4	c4	h1	0.35	3	0
c3a	s4	n3am0	c4	2.074	1	0	-2.966	2	0	2.473	3	0
c3a	s4	n3am0	h1n	1.671	1	0	-4.901	2	0	0.669	3	0
c3a5	c4	c4	h1	0.462	3	0
c3a5	c4	c4	n3am0	0.845	1	0	-0.962	2	0	0.713	3	0
c3a51	c3a5	c4	h1	-0.48	3	0
c3a51	c3a5n	c3o	n3am0	1.1	2	0
c3a51	c3a5n	c3o	o1=	2.1	2	0
c3a51	c3o	n3am0	c3a51	2.3	1	0	6.089	2	0
c3a51	c4	c4	h1	0.462	3	0
c3a51	o2	c3a51	h1a	7.25	2	0
c3a51	o2	c3a53	n2a5	7.25	2	0
c3a51	s2	c3a53	n2a5	7.25	2	0
c3a52	c4	c4	h1	0.462	3	0
c3a52	n2a5	c3a53	s2	7.25	2	0
c3a53	c4	c4	h1	0.462	3	0
c3a51	c3a52	n2a5	c3a53	7.25	2	0
c3a53	n2a5	c3a52	h1a	7.25	2	0
c3a51	c3a55	n2a5	c3a53	7.25	2	0
c3a53	n3a	c4	c4	-1	1	0	-0.35	2	0
c3a53	n3a	c4	o2	-1.5	1	0	-1.5	2	0
c3a53	n3a5h	c4	c4	-1	1	0	-0.35	2	0
c3a53	n3a5h	c4	o2	-1.5	1	0	-1.5	2	0
c3a53	o2	c3a51	c3a55	7.25	2	0
c3a52	c3a51	s2	c3a53	7.25	2	0
c3a53	s2	c3a51	c3a55	7.25	2	0
c3a53	s2	c3a51	h1a	7.25	2	0
c3a55	c4	c4	h1	0.462	3	0
c3a55	n2a5	c3a53	o2	7.25	2	0
c3a55	n2a5	c3a53	s2	7.25	2	0
c3a5a	c4	c4	h1	0.462	3	0
c3a5a	n3a	c4	c4	2.756	1	0	-0.872	2	0	-3.68	3	0
c3a5a	n3a	c4	o2	-1.5	1	0	-1.5	2	0
c3a5a	n3a5h	c4	c4	-1	1	0	-0.35	2	0
c3a5a	n3a5h	c4	o2	3.132	1	0	-1.491	2	0	2.744	3	0
c3a51	o2	c3a51	c3a5n	7.25	2	0
c3a5n	c3a5n	c3o	n3am0	1.1	2	0
c3a5n	c3a5n	c3o	o1=	2.1	2	0
c3a51	n3am0	c3o	c3a5n	2.3	1	0	6.089	2	0
c3a5n	c3o	n3am0	c3a5n	2.3	1	0	6.089	2	0
c3a5n	c3o	n3am0	h1n	4.9	2	0
c3a5n	c4	c4	h1	0.462	3	0
c3a51	c3o	n3am0	c3a5n	2.3	1	0	6.089	2	0
c3a6n	c4	c4	h1	0.462	3	0
c3a6n	n3am0	c4	c4	0	1	0
c3aa	c3a	c3a	h1a	7.25	2	0
c3aa	c3a	n3ch	h1n	2.03	2	0
c3aa	c3a5	c4	c4	0	1	0
c3aa	c3a5	c4	h1	0	1	0
c3a	c3a	c3a	c3ab	7.25	2	0
c3ab	c3a	c3a	h1a	7.25	2	0
c3ab	c3a	c3a	n2a6	7.25	2	0
c3a	c3a	c3ab	c3ab	7.25	2	0
c3ab	c3ab	c3a	h1a	7.25	2	0
c3ab	c3ab	c3a	n2a6	7.25	2	0
c3a	n2a6	c3ab	c3ab	7.25	2	0
c3o	c3=	c3=	h1	14	2	0
c3o	c3=	c3=	n3am0	14	2	0
c3ab	c3ab	c3=	c3o	7.25	2	0
c3o	c3o	c4	h1	0.085	3	0
c3o	c3o	n3am0	c4	0.4	1	0	4.9	2	0
c3o	c3o	n3am0	h1n	4.9	2	0
c3o	c3o	o2h	h1o	3	1	0	5.5	2	0
c3o	c3u	c3u	c3o	7.25	2	0
c3a	c4	c4	c3o	-1.697	1	0	-0.456	2	0	0.585	3	0
c3a5	c4	c4	c3o	-1.697	1	0	-0.456	2	0	0.585	3	0
c3o	c4	c4	c3o	-0.55	1	0	1	3	0
c3o	c4	c4	c4	-2.06	1	0	-0.313	2	0	0.315	3	0
c3o	c4	c4	h1	-0.1	3	0
c3o	c4	c4	n3am0	-9	1	0	2	2	0	0.8	3	0
c3o	c4	c4	o2h	-6.18	1	0
c3o	c4	n3am0	c3o	-2.365	1	0	0.912	2	0	-0.85	3	0
c3o	c4	n3am0	c4	-1.737	1	0	1.251	2	0	-3.501	3	0
c3o	c4	n3am0	h1n	0	1	0
c3o	c4	n3c3	c4	-1.737	1	0	1.251	2	0	-3.501	3	0
c3o	n2a6	o2	c4	3	1	0	3	2	0
c3o	n2a6	o2h	h1o	3	1	0	3	2	0
c3a	c3a	n3am0	c3o	2.1	2	0
c3a51	c3a51	n3am0	c3o	3	2	0
c3a	c3ab	n3am0	c3o	2.17	2	0
c3ab	c3ab	n3am0	c3o	7.25	2	0
c3o	n3am0	c3ab	n2a6	2.17	2	0
c3o	n3am0	c3o	n3am0	2.3	1	0	6.089	2	0
c3o	n3am0	c4	c4	0.462	2	0
c3o	n3am0	c4	h1	0	1	0
c3o	n3am0	c44	c3o4	-1.396	1	0	-0.427	2	0
c3o	n3am0	c44	c44	-1.396	1	0	-0.427	2	0
c3o	n3am0	c44	h1	0	1	0
c3o	n3am0	o2h	h1o	5.519	1	0	-6.7	2	0	0.581	3	0
c3o	n3c3	c4	c4	-1.396	1	0	-0.427	2	0
c3o	n3c3	c4	h1	-0.139	3	0
c3a	c3a	o2	c3o	2.5	2	0
c3o	o2	c4	c4	-1.22	1	0	-0.126	2	0	0.422	3	0
c3o	o2	c4	h1	0.198	3	0
c3o4	c44	n3am0	h1n	0	1	0
c3u	c3=	c4	c4	0.346	1	0	0.405	2	0	-0.904	3	0
c3u	c3=	c4	h1	-0.372	3	0
c3u	c3=	o2	c4	-3.5	1	0	3	2	0
c3u	c3u	c3=	h1	14	2	0
c3u	c3u	c4	h1	-0.372	3	0
c3u	c4	o2h	h1o	-0.9	1	0
c4	c2n	c2n	c4	0	1	0
c4	c2n	c2n	h1	0	1	0
c4	c3+	c4	c4	-1	2	0
c4	c3=	c3=	c4	14	2	0
c4	c3=	c3=	h1	14	2	0
c4	c3=	c3=	o2	14	2	0
c4	c3=	c3=	o2h	14	2	0
c4	c3=	c3u	h1	14	2	0
c4	c3=	c4	c4	2.817	1	0	-0.169	2	0	0.543	3	0
c4	c3=	c4	h1	0.3	3	0
c4	c3=	o2	c4	0.65	1	0	-0.25	2	0	0.67	3	0
c4	c3a	c3a	c4	7.25	2	0
c4	c3a	c3a	h1a	7.25	2	0
c4	c3o	c3o	c4	0.7	1	0	-1.5	2	0
c4	c3o	c3o	h1	0.8	1	0	-0.76	2	0
c4	c3o	c3o	n3am0	-0.5	1	0	0.2	2	0
c4	c3o	c3o	o1=	0.5	2	0
c4	c3o	c4	c4	1.454	1	0	-0.144	2	0	-0.775	3	0
c4	c3o	c4	h1	0.275	3	0
c4	c3o	n2a6	c4	14	2	0
c4	c3o	n3am0	c4	2.3	1	0	6.089	2	0
c4	c3o	n3am0	h1n	4.9	2	0
c4	c3o	n3am0	o2h	4.542	1	0	6.603	2	0	1.045	3	0
c4	c3o	n3c3	c4	4.9	2	0
c4	c3o	o2	c4	4.669	1	0	5.124	2	0
c4	c3o	o2h	h1o	1.5	1	0	5.5	2	0
c4	c3=	c3u	c4	14	2	0
c4	c3u	c3=	h1	14	2	0
c4	c3u	c3u	c4	0.3	3	0
c4	c3u	c3u	h1	0.3	3	0
c2n	c2n	c4	c4	0	1	0
c4	c4	c3+	h1	-1	2	0
c4	c4	c3a	n2a6	-0.5	1	0	0.5	2	0	-0.5	3	0
c3a51	c3a5	c4	c4	-0.714	1	0
c4	c4	c3a51	n3a	1.7	1	0	-0.6	2	0
c4	c4	c3a6n	n2a6	0.5	2	0	-0.5	3	0
c4	c4	c3o	cl1	0	1	0
c4	c4	c3o	f1	0	1	0
c4	c4	c3o	h1	0	1	0
c4	c4	c3o	n3am0	1.173	1	0	0.189	2	0	-1.2	3	0
c4	c4	c3o	o1=	0	1	0
c4	c4	c3o	o2	-0.553	3	0
c4	c4	c3o	o2h	1	1	0	0.546	2	0	0.45	3	0
c2n	c4	c4	c4	-0.65	2	0
c4	c4	c4	c4	1.3	1	0	-0.05	2	0	0.2	3	0
c4	c4	c4	cl1	0.4	3	0
c4	c4	c4	f1	0.3	1	0	-0.4	2	0	0.4	3	0
c4	c4	c4	h1	0.3	3	0
c4	c4	c4	i1	0.4	3	0
c4	c4	c4	n3	2.392	1	0	-0.674	2	0	0.55	3	0
c4	c4	c4	n3a	-0.788	1	0	-0.8	2	0	0.4	3	0
c4	c4	c4	n3am0	0.845	1	0	-0.962	2	0	0.713	3	0
c4	c4	c4	n3c3	1.964	1	0	0.659	3	0
c4	c4	c4	n4	2.732	1	0	-0.229	2	0	0.485	3	0
c4	c4	c4	o2h	-1.552	1	0
c4	c4	c4	s2	2.619	1	0	-0.62	2	0	0.258	3	0
c4	c4	c4	s2h	1.262	1	0	-0.198	2	0	0.465	3	0
c4	c4	c4	s4	1.262	1	0	-0.198	2	0	0.465	3	0
c4	c4	c4	si4	0	1	0
c4	c4	c4o2	h1	0.3	3	0
c4	c4	n2a6	n1	0	1	0
c4	c4	n3	c4	0.416	1	0	-0.128	2	0	0.695	3	0
c4	c4	n3	h1n	-0.19	1	0	-0.417	2	0	0.418	3	0
c4	c4	n3am0	c4	4.753	1	0	-0.734	2	0
c4	c4	n3am0	c44	2.3	1	0	6.089	2	0
c4	c4	n3am0	h1n	0	1	0
c4	c4	n3am0	s4	2.929	1	0	-2.533	2	0	0.497	3	0
c4	c4	n3c3	c4	4.753	1	0	-0.734	2	0
c4	c4	n3ch	h1n	-0.19	1	0	-0.417	2	0	0.418	3	0
c4	c4	n3ch	h1n3	-0.19	1	0	-0.417	2	0	0.418	3	0
c4	c4	n3o2	o1n1	0.4	2	0
c4	c4	n4	c4	1.4379	1	0	-0.1238	2	0	0.2639	3	0
c4	c4	n4	h1n	0.347	3	0
c4	c4	o2	c4	0.65	1	0	-0.25	2	0	0.67	3	0
c4	c4	o2	p4	-1.42	1	0	-0.62	2	0	0.1	3	0
c4	c4	o2h	h1o	-0.356	1	0	-0.174	2	0	0.492	3	0
c4	c4	p4+	c4	1	1	0	-0.5	2	0	0.5	3	0
c4	c4	s2	c4	0.925	1	0	-0.576	2	0	0.677	3	0
c4	c4	s2	s2	1.941	1	0	-0.836	2	0	0.935	3	0
c4	c4	s2h	h1s	-0.759	1	0	-0.282	2	0	0.68	3	0
c4	c4	s4	c4	0	1	0
c4	c4	s4	o1s	0	1	0
c4	c4	si4	c4	1	1	0
c4	c4	si4	h1n	0.26	3	0
c4	c44	c44	c4	0	1	0
c4	c44	c44	h1	0	1	0
c4	c4o2	o2	c4	0.65	1	0	-0.25	2	0	0.67	3	0
c4	n2a6	n1	n1	0	1	0
c4	n2a6	n2a6	c4	7.25	2	0
c4	n3	c4	h1	0.56	3	0
c4	n3	n3	c4	0.3	3	0
c4	n3	n3	h1n	0.3	3	0
c4	n3	o2	c4	0.3	3	0
c4	n3	o2h	h1o	0.3	3	0
c4	n34	c3o4	c44	2.3	1	0	6.089	2	0
c4	n34	c3o4	o1=	6.089	2	0
c4	n3am0	c3a53	n2a5	2.1	2	0
c4	n3am0	c3o	h1	2.3	1	0	6.089	2	0
c4	n3am0	c3o	o1=	6.089	2	0
c4	n3am0	c3o	o2	2.3	1	0	6.089	2	0
c4	n3am0	c3o	o2h	2.3	1	0	6.089	2	0
c4	n3am0	c4	h1	0	1	0
c4	n3c3	c3o	o1=	4.9	2	0
c4	n3c3	c4	h1	0	1	0
c4	n3ch	c3a	n3ch	7.936	2	0
c4	n3ch	c4	h1	0	1	0
c4	n3y	c3a	n2a6	3.651	2	0
c4	n4	c3a53	n2a5	2.1	2	0
c4	n4	c4	h1	0.3017	3	0
c4	o2	c3=	h1	0.76	3	0
c4	o2	c3a	n2a6	0.4	1	0	5.5	2	0
c4	o2	c3a6n	n2a6	5.2	2	0
c4	o2	c3o	h1	4.669	1	0	5.124	2	0
c4	o2	c3o	n3am0	-2	1	0	5	2	0
c4	o2	c3o	o1=	5.124	2	0
c4	o2	c4o2	h1	0.76	3	0
c4	o2	c4o2	o2	-0.375	1	0	-1.358	2	0	0.004	3	0
c4	o2	c4o2	o2h	-0.375	1	0	-1.358	2	0	0.004	3	0
c4	o2	n3	h1n	0.3	3	0
c4	o2	p4	c4	3.5	1	0	-3.3	2	0	1.5	3	0
c4	o2	p4	o1a	0	1	0
c4	p4+	c4	h1	0.3	3	0
c4	s2	c3a	n2a6	1.6	1	0	5.1	2	0
c4	s2	c3a6n	n2a6	4.8	2	0
c4	s2	c4	h1	0.647	3	0
c4	s2	s2	c4	-7.414	2	0	1.705	3	0
c4	s4	c4	h1	0.35	3	0
c4	si4	c4	h1	0.18	3	0
c4	si4	o2	si4	0	1	0
c44	c3o4	n34	c44	2.3	1	0	6.089	2	0
c44	c3o4	n34	h1n	4.9	2	0
c44	c44	c3o4	n34	0	1	0
c44	c44	c3o4	o1=	0	1	0
c44	c44	c4	h1	0.3	3	0
c44	c44	c44	c44	0	1	0
c44	c44	c44	h1	0	1	0
c44	c44	n3am0	h1n	0	1	0
c44	n34	c3o4	o1=	20	2	0
c44	n3am0	c3o	o1=	6.089	2	0
c4ai	c4	o2h	h1o	0.2	3	0
c4	c4	c4	c4o2	1.3	1	0	-0.05	2	0	0.2	3	0
c4o2	c4	c4	h1	0.3	3	0
c4o2	o2	c4	h1	0.76	3	0
cl1	c3=	c3=	cl1	-1.6	1	0	14	2	0
cl1	c3=	c3=	h1	14	2	0
cl1	c3a	c3a	h1a	7.25	2	0
cl1	c3o	c4	h1	0.36	3	0
cl1	c4	c3o	n3am0	0.65	1	0
cl1	c4	c3o	o1=	-0.65	1	0
cl1	c4	c4	cl1	-0.25	1	0
cl1	c4	c4	h1	0.4	3	0
cl1	c4	c4	n3	2	1	0
f1	c3a	c3a	h1a	7.25	2	0
f1	c3o	c4	h1	0.36	3	0
f1	c4	c4	f1	-2.5	1	0	0.25	3	0
f1	c4	c4	h1	0.4	3	0
f1	c4	c4	o2h	0.5401	3	0
h1	c3=	c3=	h1	14	2	0
h1	c3=	c3=	o2	14	2	0
h1	c3=	c3=	o2h	14	2	0
h1	c3=	c3o	n3am0	0	1	0
h1	c3=	c3o	n3c3	0	1	0
h1	c3=	c3o	o1=	0	1	0
h1	c3=	c4	h1	0.318	3	0
h1	c3o	c3o	h1	0.3	3	0
h1	c3o	c3o	n3am0	-0.9	1	0	0.3	2	0
h1	c3o	c3o	o1=	0	1	0
h1	c3o	c4	h1	0.36	3	0
h1	c3o	o2h	h1o	1.5	1	0	5.5	2	0
h1	c3=	c3u	h1	14	2	0
h1	c3u	c3u	h1	0.3	3	0
h1	c4	c3o	n3am0	0	1	0
h1	c4	c3o	n3c3	0	1	0
h1	c4	c3o	o1=	0	1	0
h1	c4	c3o	o1a	0	1	0
h1	c4	c3o	o2	0.132	3	0
h1	c4	c3o	o2h	0	1	0
h1	c4	c4	h1	0.3	3	0
h1	c4	c4	i1	0.4	3	0
h1	c4	c4	n3	-1.013	1	0	-0.709	2	0	0.473	3	0
h1	c4	c4	n3am0	0.464	3	0
h1	c4	c4	n3c3	0.464	3	0
h1	c4	c4	n3ch	-0.582	3	0
h1	c4	c4	n3o2	-0.225	3	0
h1	c4	c4	n4	0.384	3	0
h1	c4	c4	o2	0.468	3	0
h1	c4	c4	o2h	0.468	3	0
h1	c4	c4	p4+	0.3	3	0
h1	c4	c4	s2	0.452	3	0
h1	c4	c4	s2h	0.452	3	0
h1	c4	c4	s4	0.452	3	0
h1	c4	c4	si4	0.45	3	0
h1	c4	c4o2	o2	0.468	3	0
h1	c4	n3am0	s4	1.362	1	0	-1.457	2	0	0.149	3	0
h1	c4	n3o2	o1n1	0	1	0
h1	c4	o2	p4	0.3	3	0
h1	c4	o2h	h1o	0.3524	3	0
h1	c4	p4	o1a	0.25	3	0
h1	c4	p4	o2	0.25	3	0
h1	c4	s2	s2	0.558	3	0
h1	c4	s2h	h1s	0.48	3	0
h1	c4	s4	o1s	0.35	3	0
h1	c4	si4	o2	0	1	0
h1	c44	c3o4	n34	0	1	0
h1	c44	c3o4	o1=	0	1	0
h1	c44	c44	h1	0	1	0
h1	n2a6	n1	n1	0	1	0
h1a	c3=	c3ab	n3am0	7.25	2	0
h1a	c3a	c3a	h1a	7.25	2	0
h1a	c3a	c3a	i1	7.25	2	0
h1a	c3a	c3a	n3	7.25	2	0
h1a	c3a	c3a55	h1a	7.25	2	0
h1a	c3a	c3ab	n2a6	7.25	2	0
h1a	c3a51	c3a51	h1a	10.75	2	0
h1a	c3a51	c3a51	s2	10.75	2	0
h1a	c3a51	c3a52	n2a5	7.25	2	0
h1a	c3a51	c3a55	n2a5	7.25	2	0
h1a	c3a51	c3a52	h1a	10.75	2	0
h1a	c3a52	c3a51	s2	10.75	2	0
h1a	c3a55	c3a51	s2	10.75	2	0
h1a	c3a51	c3a5n	h1a	7.25	2	0
h1a	c3a5n	c3a5n	h1a	7.25	2	0
h1	c3o	n2a6	h1n	14	2	0
h1n	n3	c3a53	n2a5	2.1	2	0
h1n	n3	c3a53	s2	2.1	2	0
h1	c4	n3	h1n	0.4	3	0
h1n	n3	n3	h1n	0.3	3	0
h1n	n3	o2h	h1o	0.3	3	0
h1n	n34	c3o4	o1=	4.9	2	0
h1n	n3am0	c3a51	o2	2.1	2	0
h1n	n3am0	c3a51	s2	2.1	2	0
h1n	n3am0	c3a53	n2a5	2.1	2	0
h1n	n3am0	c3a53	o2	2.1	2	0
h1n	n3am0	c3a53	s2	2.1	2	0
h1	c3o	n3am0	h1n	4.9	2	0
h1n	n3am0	c3o	n3am0	4.9	2	0
h1n	n3am0	c3o	o1=	4.9	2	0
h1n	n3am0	c3o	o2	4.9	2	0
h1n	n3am0	c3o	o2h	4.9	2	0
h1	c4	n3am0	h1n	0	1	0
h1	c44	n3am0	h1n	0	1	0
h1n	n3am0	o2h	h1o	2.722	1	0	-5.154	2	0
h1n	n3ch	c3a	n3ch	3.9	2	0
h1	c4	n3ch	h1n	0	1	0
h1	c4	n4	h1n	0.261	3	0
h1	c4	si4	h1n	0.18	3	0
h1	c4	n4	h1n3	0.3	3	0
h1o	o2h	c3o	n3am0	-2	1	0	5	2	0
h1o	o2h	c3o	o1=	5.5	2	0
h1o	o2h	c4o2	o2	-1.257	1	0	-1.806	2	0	0.003	3	0
h1o	o2h	p4	o1=	0	1	0
h1o	o2h	p4	o2h	0	1	0
n2a5	c3a52	c3a51	o2	7.25	2	0
n2a5	c3a52	c3a51	s2	7.25	2	0
n2a5	c3a55	c3a51	o2	7.25	2	0
n2a5	c3a55	c3a51	s2	7.25	2	0
n3	c4	c3o	o2h	5.26	1	0	0.82	2	0
n3	c4	c4	n3	11.035	1	0	-0.968	2	0	0.27	3	0
n3	c4	c4	o2h	8	1	0
n3am0	c3o	c3o	o1=	0	1	0
n3am0	c3o	c4	n3am0	1.816	1	0	1.222	2	0	1.581	3	0
n3am0	c4	c3o	o1=	0	1	0
n3am0	c4	c4	o2h	6.28	1	0	-1.467	2	0	2.03	3	0
o1=	c3o	c3o	o1=	1.6	1	0	3.2	2	0
o1=	c3o	n3am0	o2h	6.603	2	0
o2	c4	c4	o2	-0.55	1	0
o2	si4	o2	si4	0	1	0
o2	c4	c4	o2h	4.319	1	0
o2h	c4	c4	o2h	9.508	1	0
si4	c4	c4	si4	5.2	1	0	-0.5	2	0

ITEM	END	# TORSION

# Improper section

ITEM	IMPROPER

# type1	type2	type3	type4	k	psi0

c4	c3=	c3=	c4	-8	0
c4	c3=	c3=	h1	-8	0
h1	c3=	c3=	c4	-8	0
h1	c3=	c3=	h1	-8	0

ITEM	END	# IMPROPER